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

• ChemBase编号: 770188
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O2/c20-15-4-5-19(10-15)9-14-7-13-6-11-2-1-3-12(11)8-16(13)18-17(14)21/h6-8,15,20H,1-5,9-10H2,(H,18,21)/t15-/m0/s1
• InChIKey: ZZAPUQILWFTJEK-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1213713
• LogD (pH = 7.4): 0.6415146
• Log P: 1.6864536
• 摩尔折射率: 84.8779 cm^3
• 极化性: 31.412872 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.88
• LOG S: -2.88
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2