1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 761755
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCc2ccncc2)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: O=C(N1CCN(C2(C1)CCNCC2)C)CCc1ccncc1
• InChI: InChI=1S/C17H26N4O/c1-20-12-13-21(14-17(20)6-10-19-11-7-17)16(22)3-2-15-4-8-18-9-5-15/h4-5,8-9,19H,2-3,6-7,10-14H2,1H3
• InChIKey: QOJJQOZVSOULGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-methyl-4-(3-pyridin-4-ylpropanoyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2942724
• LogD (pH = 7.4): -2.580078
• Log P: -0.10705366
• 摩尔折射率: 87.5214 cm^3
• 极化性: 34.33106 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.91
• LOG S: -0.88
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3