Tìm theo
N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)
Thuốc Gốc
Small Molecule
CTHH: C24H38N4O4
PTK: 446.5829
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H38N4O4
Phân tử khối
446.5829
Monoisotopic mass
446.289305724
InChI
InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
InChI Key
InChIKey=GCDRFILPPBOJLM-UFYCRDLUSA-N
IUPAC Name
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
Traditional IUPAC Name
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILES
[H][C@](NC(=O)NC1CCCC1)(C(C)C)C(=O)N1CC[C@]([H])(NC(=O)C2CC2)[C@@]1([H])C1(CCC1)C=O
Độ hòa tan
3.52e-01 g/l
logP
1.46
logS
-3.1
pKa (strongest acidic)
14.66
pKa (Strongest Basic)
0.035
PSA
107.61 Å2
Refractivity
119.3 m3·mol-1
Polarizability
49.78 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07582
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5287977
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444053
ChemSpider
http://www.chemspider.com/Chemical-Structure.4450228.html
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