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

• ChemBase编号: 591837
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCC)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H34N4O/c1-3-30-29(34)28-17-23(20-32(28)19-21-10-6-5-7-11-21)31-18-22-14-15-27-25(16-22)24-12-8-9-13-26(24)33(27)4-2/h5-16,23,28,31H,3-4,17-20H2,1-2H3,(H,30,34)/t23-,28-/m0/s1
• InChIKey: JKIBLIPOBRTAEH-FIPFOOKPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.881845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1366147
• LogD (pH = 7.4): 2.5165608
• Log P: 4.384519
• 摩尔折射率: 138.8612 cm^3
• 极化性: 56.493565 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: 5.63
• LOG S: -5.19
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 6