1-ethyl-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: 468530
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H27N3O2/c1-3-23-13-16(12-19(23)25)21(26)22-10-9-17-14(2)24-11-5-7-15-6-4-8-18(17)20(15)24/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,22,26)
• InChIKey: XTUFOLMDUJVCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-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-ethyl-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

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 103.1191 cm^3
• 极化性: 40.192142 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
• Acid pKa: 15.945968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.815851
• LogD (pH = 7.4): 1.815851
• Log P: 1.815851