Tìm theo
Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxyla
Thuốc Gốc
Small Molecule
CTHH: C22H20ClN3O4
PTK: 425.865
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H20ClN3O4
Phân tử khối
425.865
Monoisotopic mass
425.11423385
InChI
InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
InChI Key
InChIKey=RONLONYAIBUEKT-IBGZPJMESA-N
IUPAC Name
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid
Traditional IUPAC Name
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CC(C1)C(O)=O
Độ hòa tan
2.15e-02 g/l
logP
2.51
logS
-4.3
pKa (strongest acidic)
3.85
pKa (Strongest Basic)
-2
PSA
102.5 Å2
Refractivity
111.49 m3·mol-1
Polarizability
43.72 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
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/DB03744
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=445459
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506135
ChemSpider
http://www.chemspider.com/Chemical-Structure.393096.html
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