(2S,4R)-N-ethyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 385712
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C1)CC(C)C)C(=O)NCC)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC(C)C)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C26H36N4O/c1-5-27-26(31)25-14-20(17-29(25)16-18(3)4)28-15-19-11-12-24-22(13-19)21-9-7-8-10-23(21)30(24)6-2/h7-13,18,20,25,28H,5-6,14-17H2,1-4H3,(H,27,31)/t20-,25+/m1/s1
• InChIKey: FCNJSQMHCWHVRY-NLFFAJNJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.038086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32528126
• LogD (pH = 7.4): 2.009649
• Log P: 3.904349
• 摩尔折射率: 127.9928 cm^3
• 极化性: 52.393566 Å^3
• 极化表面积: 49.3 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: 5.35
• LOG S: -4.65
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 5