3-methyl-7-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 845436
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC2(O1)CN(CCC(=O)N1c3c(CCC1)cccc3)CCC2)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H27N3O3/c1-21-14-20(26-19(21)25)10-5-11-22(15-20)13-9-18(24)23-12-4-7-16-6-2-3-8-17(16)23/h2-3,6,8H,4-5,7,9-15H2,1H3
• InChIKey: CCWJTUCVXAIKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.844461
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9133773
• LogD (pH = 7.4): 0.8599743
• Log P: 1.7706289
• 摩尔折射率: 99.1216 cm^3
• 极化性: 38.552223 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3