9-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 761595
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H24N4O4/c1-27-12-2-3-15-13(10-12)14(11-16(24)22-15)17(25)23-8-4-19(5-9-23)18(26)20-6-7-21-19/h2-3,10,14,21H,4-9,11H2,1H3,(H,20,26)(H,22,24)
• InChIKey: BELBLCIPAPZILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.556569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8747149
• LogD (pH = 7.4): -1.3933934
• Log P: -1.1828012
• 摩尔折射率: 99.5353 cm^3
• 极化性: 37.949226 Å^3
• 极化表面积: 99.77 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: 5
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.49
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 2