8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 450576
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12-10-14(13-4-2-5-15(20)16(13)22-12)17(24)23-8-3-6-19(7-9-23)11-21-18(25)26-19/h2,4-5,10H,3,6-9,11H2,1H3,(H,21,25)
• InChIKey: KIRADRYVZMVCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(8-chloro-2-methyl-4-quinolinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.719951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0831184
• LogD (pH = 7.4): 2.0832264
• Log P: 2.0832298
• 摩尔折射率: 97.2618 cm^3
• 极化性: 38.626175 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: 1.64
• LOG S: -3.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1