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

• ChemBase编号: 648484
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H33N3O2/c1-5-25-24(28)22-13-21(16-27(22)15-19-9-7-6-8-10-19)26-14-20-11-12-23(29-4)18(3)17(20)2/h6-12,21-22,26H,5,13-16H2,1-4H3,(H,25,28)/t21-,22-/m0/s1
• InChIKey: XPAKYBVMUVMGKL-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28671327
• LogD (pH = 7.4): 1.6857249
• Log P: 3.5555665
• 摩尔折射率: 118.3473 cm^3
• 极化性: 46.089813 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: 4.08
• LOG S: -2.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6