(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 675137
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccnc1)C
• InChI: InChI=1S/C23H31FN4O/c1-17(2)15-28-16-20(27-14-18-6-5-10-25-13-18)12-22(28)23(29)26-11-9-19-7-3-4-8-21(19)24/h3-8,10,13,17,20,22,27H,9,11-12,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: HLRVLAMIJXUEAL-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(3-pyridinylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.859038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55325365
• LogD (pH = 7.4): 1.2967321
• Log P: 2.7875812
• 摩尔折射率: 113.6118 cm^3
• 极化性: 44.30003 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.35
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8