3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C21H30ClN3O2
PTK: 391.935
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H30ClN3O2
Phân tử khối
391.935
Monoisotopic mass
391.202654926
InChI
InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChI Key
InChIKey=JGFCNVHEEMBVJG-MOPGFXCFSA-N
IUPAC Name
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES
[H][C@@](N)(CC1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1
Độ hòa tan
9.61e-03 g/l
logP
3.03
logS
-4.6
pKa (strongest acidic)
14.72
pKa (Strongest Basic)
8.12
PSA
75.43 Å2
Refractivity
107.29 m3·mol-1
Polarizability
41.64 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
2
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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