N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-acetamidopyrrolidine-1-carboxamide

• ChemBase编号: 630479
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H24N4O2/c1-14(26)22-18-10-11-25(13-18)21(27)23-17-9-8-16-7-6-15-4-2-3-5-19(15)24-20(16)12-17/h2-5,8-9,12,18,24H,6-7,10-11,13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: XXCKKQRCZRAVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.593918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2978685
• LogD (pH = 7.4): 2.29787
• Log P: 2.2978702
• 摩尔折射率: 106.1177 cm^3
• 极化性: 39.560703 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.66
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2