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

• ChemBase编号: 640513
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC(C)C)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C30H36N4O/c1-4-34-27-13-9-8-12-25(27)26-16-23(14-15-28(26)34)18-31-24-17-29(30(35)32-21(2)3)33(20-24)19-22-10-6-5-7-11-22/h5-16,21,24,29,31H,4,17-20H2,1-3H3,(H,32,35)/t24-,29+/m1/s1
• InChIKey: ULANLULLGLJXRZ-GIGWZHCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.796015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5447524
• LogD (pH = 7.4): 2.93268
• Log P: 4.801094
• 摩尔折射率: 143.28 cm^3
• 极化性: 58.340603 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: 5.94
• LOG S: -5.44
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6