(2S,4R)-4-(benzylamino)-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 391433
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccccc1
• InChI: InChI=1S/C21H34N4O/c1-3-11-24-12-9-19(10-13-24)25-16-18(14-20(25)21(26)22-2)23-15-17-7-5-4-6-8-17/h4-8,18-20,23H,3,9-16H2,1-2H3,(H,22,26)/t18-,20+/m1/s1
• InChIKey: XUGVGAVSDGIXJB-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(benzylamino)-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(benzylamino)-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(benzylamino)-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.849048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.019999
• LogD (pH = 7.4): -2.4994566
• Log P: 1.5112506
• 摩尔折射率: 107.1642 cm^3
• 极化性: 42.29887 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -1.19
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5