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

• ChemBase编号: 539197
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O4/c1-22-12-20(11-17(22)25)6-8-23(9-7-20)19(26)14-10-16(24)21-18-13(14)4-3-5-15(18)27-2/h3-5,14H,6-12H2,1-2H3,(H,21,24)
• InChIKey: LDSITGWDMMVEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33792397
• LogD (pH = 7.4): -0.3379301
• Log P: -0.3379237
• 摩尔折射率: 101.0657 cm^3
• 极化性: 38.254726 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2