3-methoxy-1-(2-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 860350
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C17H26N4O3/c1-19-10-11-21(13-17(19)5-7-18-8-6-17)15(22)12-20-9-3-4-14(24-2)16(20)23/h3-4,9,18H,5-8,10-13H2,1-2H3
• InChIKey: BYARUPJLYOUOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-[2-(1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.260666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3995643
• LogD (pH = 7.4): -3.8286395
• Log P: -1.3604196
• 摩尔折射率: 93.4569 cm^3
• 极化性: 35.552002 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3