(2S,4R)-4-{[(3-methylphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 453400
• 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)C[C@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)C)C
• InChI: InChI=1S/C19H31N3O/c1-13(2)21-19(23)18-10-17(12-22(18)14(3)4)20-11-16-8-6-7-15(5)9-16/h6-9,13-14,17-18,20H,10-12H2,1-5H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: AMNYXXZESIJONW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3-methylphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-diisopropyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-diisopropyl-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.691096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7606652
• LogD (pH = 7.4): 0.76604843
• Log P: 2.6653013
• 摩尔折射率: 95.8165 cm^3
• 极化性: 37.741806 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: 3.17
• LOG S: -2.23
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4