8-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 699236
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-12-1-2-15-14(7-12)16(23)8-13(21-15)10-22-5-3-18(4-6-22)9-17(24)20-11-18/h1-2,7-8H,3-6,9-11H2,(H,20,24)(H,21,23)
• InChIKey: OUWDNZGBGGFFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(6-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 6-chloro-2-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.11108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69413394
• LogD (pH = 7.4): 1.0450226
• Log P: 1.6341826
• 摩尔折射率: 96.5775 cm^3
• 极化性: 35.802914 Å^3
• 极化表面积: 61.44 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: 3.28
• LOG S: -4.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2