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

• ChemBase编号: 338251
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H33N3O/c1-13(2)22-20(24)19-10-18(12-23(19)14(3)4)21-11-17-9-15(5)7-8-16(17)6/h7-9,13-14,18-19,21H,10-12H2,1-6H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: YSXHAWYPMCRVPM-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.74269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26624817
• LogD (pH = 7.4): 1.2279074
• Log P: 3.1787229
• 摩尔折射率: 100.8577 cm^3
• 极化性: 39.507698 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: 3.62
• LOG S: -2.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4