(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 681918
• 分子式: C29H36FN5O
• 平均质量: 489.6274432
• 单一同位素质量: 489.29038902
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(F)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)F)CC
• InChI: InChI=1S/C29H36FN5O/c1-3-34(4-2)27-13-9-23(10-14-27)20-35-21-26(32-18-22-7-11-25(30)12-8-22)16-28(35)29(36)33-19-24-6-5-15-31-17-24/h5-15,17,26,28,32H,3-4,16,18-21H2,1-2H3,(H,33,36)/t26-,28-/m0/s1
• InChIKey: YVWUWCCAKLAWQP-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-fluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(4-fluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.715228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18470894
• LogD (pH = 7.4): 2.1155784
• Log P: 3.8007495
• 摩尔折射率: 143.651 cm^3
• 极化性: 55.03304 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -4.78
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8