3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 706656
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O/c26-22-18(12-17-11-15-5-3-6-16(15)13-20(17)24-22)14-25-10-4-8-21(25)19-7-1-2-9-23-19/h1-2,7,9,11-13,21H,3-6,8,10,14H2,(H,24,26)
• InChIKey: UDDBGQHMMPNLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5290672
• LogD (pH = 7.4): 3.2097058
• Log P: 3.63438
• 摩尔折射率: 105.2388 cm^3
• 极化性: 39.500782 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3