10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 575103
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H19N3O2/c25-20-15-6-3-5-14-9-12-23(19(14)15)13-16(20)21(26)24-11-4-8-18(24)17-7-1-2-10-22-17/h1-3,5-7,10,13,18H,4,8-9,11-12H2
• InChIKey: ZTLPWTKOYQYUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.245167
• LogD (pH = 7.4): 2.259247
• Log P: 2.2594297
• 摩尔折射率: 99.4728 cm^3
• 极化性: 37.324944 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2