1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetr
Thuốc Gốc
Small Molecule
CTHH: C25H38N4O3
PTK: 442.5942
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
442.5942
Monoisotopic mass
442.294391102
InChI
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
InChI Key
InChIKey=JUJIMRZGUBTJRV-NASSWSRMSA-N
IUPAC Name
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILES
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C
Độ hòa tan
3.62e-02 g/l
logP
2.45
logS
-4.1
pKa (strongest acidic)
12.54
pKa (Strongest Basic)
8.6
PSA
90.54 Å2
Refractivity
124.46 m3·mol-1
Polarizability
49.19 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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