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

• ChemBase编号: 559643
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C28H32N4O/c1-3-32-25-12-8-7-11-23(25)24-15-21(13-14-26(24)32)17-30-22-16-27(28(33)29-2)31(19-22)18-20-9-5-4-6-10-20/h4-15,22,27,30H,3,16-19H2,1-2H3,(H,29,33)/t22-,27+/m1/s1
• InChIKey: DHIRSUKFCQBXRR-AMGIVPHBSA-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-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.96612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7852195
• LogD (pH = 7.4): 2.1600409
• Log P: 4.027711
• 摩尔折射率: 134.1126 cm^3
• 极化性: 54.646526 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: 5.11
• LOG S: -4.55
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6