(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 396650
• 分子式: C30H45N5O
• 平均质量: 491.7112
• 单一同位素质量: 491.36241109
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(CC1)CCc1ccccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NC1CCN(CC1)CCc1ccccc1)CC
• InChI: InChI=1S/C30H45N5O/c1-4-34(5-2)28-13-11-25(12-14-28)22-35-23-27(21-29(35)30(36)31-3)32-26-16-19-33(20-17-26)18-15-24-9-7-6-8-10-24/h6-14,26-27,29,32H,4-5,15-23H2,1-3H3,(H,31,36)/t27-,29-/m0/s1
• InChIKey: GFEGIRXDLWEMAC-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.644167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2129517
• LogD (pH = 7.4): 0.6556874
• Log P: 3.4667144
• 摩尔折射率: 151.185 cm^3
• 极化性: 58.50416 Å^3
• 极化表面积: 50.85 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: 4.02
• LOG S: -3.62
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 8