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

• ChemBase编号: 682471
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCC)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C25H34N4O/c1-5-26-25(30)24-14-19(16-29(24)17(3)4)27-15-18-11-12-23-21(13-18)20-9-7-8-10-22(20)28(23)6-2/h7-13,17,19,24,27H,5-6,14-16H2,1-4H3,(H,26,30)/t19-,24-/m0/s1
• InChIKey: WDKLDPHWSWPWGD-CYFREDJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.014938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.044977028
• LogD (pH = 7.4): 1.5565587
• Log P: 3.433429
• 摩尔折射率: 123.416 cm^3
• 极化性: 50.546535 Å^3
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.73
• LOG S: -4.16
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 4