(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 789795
• 分子式: C23H37FN4O
• 平均质量: 404.5644832
• 单一同位素质量: 404.29514004
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NC1CCN(CC1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NC1CCN(CC1)C)C
• InChI: InChI=1S/C23H37FN4O/c1-17(2)15-28-16-20(26-19-9-12-27(3)13-10-19)14-22(28)23(29)25-11-8-18-6-4-5-7-21(18)24/h4-7,17,19-20,22,26H,8-16H2,1-3H3,(H,25,29)/t20-,22-/m0/s1
• InChIKey: UGUHTDXDRHELDH-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.120381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.112369
• LogD (pH = 7.4): -0.43937835
• Log P: 2.3075864
• 摩尔折射率: 116.6072 cm^3
• 极化性: 45.613808 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.34
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7