(2S,4R)-N-methyl-1-(propan-2-yl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 481134
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(cc1)C(C)C)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H31N3O/c1-13(2)16-8-6-15(7-9-16)11-21-17-10-18(19(23)20-5)22(12-17)14(3)4/h6-9,13-14,17-18,21H,10-12H2,1-5H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: SOPPSMNIGDIESE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(propan-2-yl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-4-{[(4-isopropylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-4-[(4-isopropylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.960523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8029443
• LogD (pH = 7.4): 0.72691196
• Log P: 2.6235063
• 摩尔折射率: 95.7987 cm^3
• 极化性: 37.740055 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -2.13
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4