8-(8-chloroquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 467399
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: n1c(C(=O)N2CCC3(OC(=O)NC3)CC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H16ClN3O3/c18-12-3-1-2-11-4-5-13(20-14(11)12)15(22)21-8-6-17(7-9-21)10-19-16(23)24-17/h1-5H,6-10H2,(H,19,23)
• InChIKey: HJMNQMKDYBDHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-chloroquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(8-chloroquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(8-chloroquinolin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.711532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8203471
• LogD (pH = 7.4): 1.8203453
• Log P: 1.8203472
• 摩尔折射率: 87.6537 cm^3
• 极化性: 35.033886 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1