1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 843658
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12(N(CCN(C1)CCCc1cnccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCCc1cccnc1)CCN2C
• InChI: InChI=1S/C18H28N4O/c1-21-12-13-22(11-3-5-16-4-2-9-19-14-16)15-18(21)7-6-17(23)20-10-8-18/h2,4,9,14H,3,5-8,10-13,15H2,1H3,(H,20,23)
• InChIKey: VPBAIODPUCQQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(3-pyridin-3-ylpropyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.727745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0083575
• LogD (pH = 7.4): -1.3669506
• Log P: 0.56968087
• 摩尔折射率: 92.564 cm^3
• 极化性: 36.098385 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4