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

• ChemBase编号: 659013
• 分子式: C27H36FN3O
• 平均质量: 437.5926432
• 单一同位素质量: 437.28424101
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCC1CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCC1CCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C27H36FN3O/c28-25-14-8-7-13-23(25)15-16-29-27(32)26-17-24(30-18-21-9-3-1-4-10-21)20-31(26)19-22-11-5-2-6-12-22/h2,5-8,11-14,21,24,26,30H,1,3-4,9-10,15-20H2,(H,29,32)/t24-,26-/m0/s1
• InChIKey: BICITHDEPVVXPB-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5516255
• LogD (pH = 7.4): 2.1633039
• Log P: 4.8752337
• 摩尔折射率: 127.7695 cm^3
• 极化性: 50.0035 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.7
• LOG S: -4.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9