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

• ChemBase编号: 638488
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)C
• InChI: InChI=1S/C21H27N3O/c1-16-7-6-10-18(11-16)13-23-19-12-20(21(25)22-2)24(15-19)14-17-8-4-3-5-9-17/h3-11,19-20,23H,12-15H2,1-2H3,(H,22,25)/t19-,20+/m1/s1
• InChIKey: DNZCLCBOBDXWMJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41944054
• LogD (pH = 7.4): 0.9542916
• Log P: 2.8430085
• 摩尔折射率: 102.0943 cm^3
• 极化性: 39.982327 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: 3.24
• LOG S: -2.38
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6