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

• ChemBase编号: 668774
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H24N2O2/c22-8-6-17-5-2-7-21(17)12-16-10-15-9-13-3-1-4-14(13)11-18(15)20-19(16)23/h9-11,17,22H,1-8,12H2,(H,20,23)
• InChIKey: QHOPHHQUCCDGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9770148
• LogD (pH = 7.4): 0.575364
• Log P: 2.263776
• 摩尔折射率: 94.3879 cm^3
• 极化性: 35.097248 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.7
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4