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

• ChemBase编号: 779573
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C1)C(C)C)C(=O)NCCOC)CC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C26H36N4O2/c1-5-29-23-9-7-6-8-21(23)22-14-19(10-11-24(22)29)16-28-20-15-25(30(17-20)18(2)3)26(31)27-12-13-32-4/h6-11,14,18,20,25,28H,5,12-13,15-17H2,1-4H3,(H,27,31)/t20-,25+/m1/s1
• InChIKey: GMIJNUDJMOYNFJ-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-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.800505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27168092
• LogD (pH = 7.4): 1.1585834
• Log P: 3.0296454
• 摩尔折射率: 129.7109 cm^3
• 极化性: 53.035423 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -3.85
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6