(2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 754642
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H38N4O/c1-5-10-26-11-8-21(9-12-26)27-16-20(14-22(27)23(28)24-4)25-15-19-13-17(2)6-7-18(19)3/h6-7,13,20-22,25H,5,8-12,14-16H2,1-4H3,(H,24,28)/t20-,22+/m1/s1
• InChIKey: SAXJJPMSYHVORQ-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-dimethylbenzyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.8171015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.011543
• LogD (pH = 7.4): -1.551905
• Log P: 2.5380933
• 摩尔折射率: 117.2466 cm^3
• 极化性: 45.83062 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: 3.07
• LOG S: -2.02
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5