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

• ChemBase编号: 728572
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)C
• InChI: InChI=1S/C17H27N3O/c1-12(2)20-11-15(9-16(20)17(21)18-4)19-10-14-7-5-6-13(3)8-14/h5-8,12,15-16,19H,9-11H2,1-4H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: HJWFNQFNXDXNCT-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5376732
• LogD (pH = 7.4): -0.007613044
• Log P: 1.8919184
• 摩尔折射率: 86.6491 cm^3
• 极化性: 34.051567 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: 2.33
• LOG S: -1.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4