(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 731076
• 分子式: C27H35ClFN3O
• 平均质量: 472.0377032
• 单一同位素质量: 471.24526866
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCC1CCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCC1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C27H35ClFN3O/c28-23-11-6-9-21(15-23)18-32-19-24(31-17-20-7-2-1-3-8-20)16-26(32)27(33)30-14-13-22-10-4-5-12-25(22)29/h4-6,9-12,15,20,24,26,31H,1-3,7-8,13-14,16-19H2,(H,30,33)/t24-,26-/m0/s1
• InChIKey: AWAZGUMFLRJLQA-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(cyclohexylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.488219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2350042
• LogD (pH = 7.4): 2.7687118
• Log P: 5.479278
• 摩尔折射率: 132.5743 cm^3
• 极化性: 51.85716 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.42
• LOG S: -5.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9