(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 863535
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H31N3O/c1-16-8-9-17(2)20(10-16)14-26-21-13-23(24(28)25-3)27(15-21)22-11-18-6-4-5-7-19(18)12-22/h4-10,21-23,26H,11-15H2,1-3H3,(H,25,28)/t21-,23+/m1/s1
• InChIKey: WVMDFBQFHOXWCP-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.822857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24558735
• LogD (pH = 7.4): 1.7899058
• Log P: 3.7447467
• 摩尔折射率: 114.8703 cm^3
• 极化性: 44.543816 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -3.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5