(2S,4R)-N-methyl-4-[(pentan-3-yl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 521010
• 分子式: C19H38N4O
• 平均质量: 338.53122
• 单一同位素质量: 338.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(CC)CC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC(CC)CC
• InChI: InChI=1S/C19H38N4O/c1-5-10-22-11-8-17(9-12-22)23-14-16(21-15(6-2)7-3)13-18(23)19(24)20-4/h15-18,21H,5-14H2,1-4H3,(H,20,24)/t16-,18+/m1/s1
• InChIKey: ACNARUTVRZKPCX-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(pentan-3-yl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-(pentan-3-ylamino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(1-ethylpropyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.062931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0277123
• LogD (pH = 7.4): -3.2859569
• Log P: 1.6052052
• 摩尔折射率: 100.767 cm^3
• 极化性: 40.062817 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -0.36
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4