(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethylcyclohexyl)amino]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 723149
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCC(CC1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O/c1-3-16-8-10-19(11-9-16)25-20-14-22(23(27)24-2)26(15-20)21-12-17-6-4-5-7-18(17)13-21/h4-7,16,19-22,25H,3,8-15H2,1-2H3,(H,24,27)/t16?,19?,20-,22+/m1/s1
• InChIKey: SZMRPZVJCXRUSS-LVBKRAPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.3391 cm^3
• 极化性: 43.57261 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
• Acid pKa: 15.888431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.020246074
• LogD (pH = 7.4): 0.80572814
• Log P: 3.5242891

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -3.42