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

• ChemBase编号: 750621
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccccc1)CC
• InChI: InChI=1S/C29H37N5O/c1-3-33(4-2)27-14-12-24(13-15-27)21-34-22-26(31-19-23-9-6-5-7-10-23)17-28(34)29(35)32-20-25-11-8-16-30-18-25/h5-16,18,26,28,31H,3-4,17,19-22H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: PAFILOKMLONILM-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.012772988
• LogD (pH = 7.4): 1.7886586
• Log P: 3.6580477
• 摩尔折射率: 143.4346 cm^3
• 极化性: 55.420147 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: 4.34
• LOG S: -4.42
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8