(2S,4S)-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 696374
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1cc(ccc1)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1cccc(c1)C
• InChI: InChI=1S/C24H40N4O/c1-5-11-27-12-9-22(10-13-27)28-17-21(15-23(28)24(29)26-18(2)3)25-16-20-8-6-7-19(4)14-20/h6-8,14,18,21-23,25H,5,9-13,15-17H2,1-4H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: BNOYUMFSLYXZBZ-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-isopropyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-isopropyl-4-[(3-methylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.607928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7404895
• LogD (pH = 7.4): -1.2393863
• Log P: 2.798055
• 摩尔折射率: 121.3728 cm^3
• 极化性: 47.755203 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: 3.46
• LOG S: -2.76
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5