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

• ChemBase编号: 450357
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)OC)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H31N3O2/c1-4-24-23(27)21-13-20(16-26(21)15-18-8-6-5-7-9-18)25-14-19-10-11-22(28-3)17(2)12-19/h5-12,20-21,25H,4,13-16H2,1-3H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: ZTKZJSJARIGFFW-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20779963
• LogD (pH = 7.4): 1.2305804
• Log P: 3.0421453
• 摩尔折射率: 113.3061 cm^3
• 极化性: 44.323612 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -2.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6