3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 531961
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-18(2,3)13-20-9-5-7-19(14-20)8-11-21(15-19)17(23)16-6-4-10-22(24)12-16/h4,6,10,12H,5,7-9,11,13-15H2,1-3H3
• InChIKey: HZXPRIOHIWFZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(2,2-dimethylpropyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4259176
• LogD (pH = 7.4): -1.1541537
• Log P: 0.9634952
• 摩尔折射率: 97.0091 cm^3
• 极化性: 36.73246 Å^3
• 极化表面积: 50.49 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: 1.51
• LOG S: -2.76
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3