8-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 444092
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C18H23N3O4/c22-15-13(10-12-4-1-2-5-14(12)20-15)16(23)21-8-3-6-18(7-9-21)11-19-17(24)25-18/h10H,1-9,11H2,(H,19,24)(H,20,22)
• InChIKey: XAAUDPPREOUFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.957787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.112233415
• LogD (pH = 7.4): 0.112129115
• Log P: 0.11223562
• 摩尔折射率: 92.1735 cm^3
• 极化性: 34.86962 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.54
• LOG S: -2.18
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 1