1-cyclopropyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 354919
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CN(C(=O)C1)C1CC1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H27N3O2/c1-14-18(19-6-2-4-15-5-3-11-24(14)21(15)19)9-10-23-22(27)16-12-20(26)25(13-16)17-7-8-17/h2,4,6,16-17H,3,5,7-13H2,1H3,(H,23,27)
• InChIKey: SJPCZBOZJGSCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.889093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9246075
• LogD (pH = 7.4): 1.9246076
• Log P: 1.9246076
• 摩尔折射率: 105.5817 cm^3
• 极化性: 41.303677 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5