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

• ChemBase编号: 508401
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CN(C(=O)C1)C(C)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H29N3O2/c1-14(2)25-13-17(12-20(25)26)22(27)23-10-9-18-15(3)24-11-5-7-16-6-4-8-19(18)21(16)24/h4,6,8,14,17H,5,7,9-13H2,1-3H3,(H,23,27)
• InChIKey: DHBUTBCSYSAEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-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-isopropyl-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: 15.975759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.232426
• LogD (pH = 7.4): 2.232426
• Log P: 2.2324262
• 摩尔折射率: 107.5379 cm^3
• 极化性: 42.03594 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: 2.58
• LOG S: -4.09
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5