3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 780060
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C19H23N3O3/c1-25-13-3-4-16-14(9-13)17(23)15(10-21-16)18(24)22-8-2-5-19(12-22)6-7-20-11-19/h3-4,9-10,20H,2,5-8,11-12H2,1H3,(H,21,23)
• InChIKey: KLZBGLFXNHQWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-6-methoxy-1H-quinolin-4-one
• 别名: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.7798476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9340135
• LogD (pH = 7.4): -0.76685613
• Log P: -0.27465522
• 摩尔折射率: 96.6587 cm^3
• 极化性: 36.44615 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2