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

• ChemBase编号: 502962
• 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)C(C)C)C(=O)NC(C)C)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C26H36N4O/c1-6-29-23-10-8-7-9-21(23)22-13-19(11-12-24(22)29)15-27-20-14-25(26(31)28-17(2)3)30(16-20)18(4)5/h7-13,17-18,20,25,27H,6,14-16H2,1-5H3,(H,28,31)/t20-,25+/m1/s1
• InChIKey: GOEDATDPNPSFKF-NLFFAJNJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.927524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4584438
• LogD (pH = 7.4): 1.9729049
• Log P: 3.850004
• 摩尔折射率: 127.8348 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.04
• LOG S: -4.32
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 4