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

• ChemBase编号: 696848
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1([C@H](C(=O)NCC2CCN(CCc3ccccc3)CC2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H32N4O/c1-23-15-18(21)13-19(23)20(25)22-14-17-8-11-24(12-9-17)10-7-16-5-3-2-4-6-16/h2-6,17-19H,7-15,21H2,1H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: QGQGDXBNTHVNOH-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.802458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.555277
• LogD (pH = 7.4): -2.907716
• Log P: 0.9486018
• 摩尔折射率: 102.69 cm^3
• 极化性: 40.37808 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6