(2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 764877
• 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)NCc1ccc(OCc2ccccc2)cc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-4-25-24(28)23-14-21(16-27(23)18(2)3)26-15-19-10-12-22(13-11-19)29-17-20-8-6-5-7-9-20/h5-13,18,21,23,26H,4,14-17H2,1-3H3,(H,25,28)/t21-,23-/m0/s1
• InChIKey: CEDTVBDEQLABJL-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[4-(benzyloxy)benzyl]amino}-N-ethyl-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.711197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08442019
• LogD (pH = 7.4): 1.5174145
• Log P: 3.3021069
• 摩尔折射率: 117.4323 cm^3
• 极化性: 46.24422 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.17
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7