2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 819948
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H23N3O3/c22-15-13(10-12-4-1-2-5-14(12)20-15)16(23)21-9-7-18(11-21)6-3-8-19-17(18)24/h10H,1-9,11H2,(H,19,24)(H,20,22)
• InChIKey: UXDYVUFSBQJOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07845533
• LogD (pH = 7.4): -0.07855857
• Log P: -0.07845338
• 摩尔折射率: 90.8753 cm^3
• 极化性: 34.144035 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.19
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1