8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 610459
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)N2CCC3(CC(=O)NC3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H23N3O4/c1-26-12-2-3-15-13(8-12)14(9-16(23)21-15)18(25)22-6-4-19(5-7-22)10-17(24)20-11-19/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GPDBIALNPRVGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 6-methoxy-4-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.57
• 极化表面积: 87.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.807639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56159985
• LogD (pH = 7.4): -0.5615999
• Log P: -0.5615998
• 摩尔折射率: 96.169 cm^3
• 极化性: 36.419727 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2