9-(2-methoxypyridine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 396704
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C17H26N4O2/c1-19-10-11-20(2)17(13-19)5-8-21(9-6-17)16(22)14-4-7-18-15(12-14)23-3/h4,7,12H,5-6,8-11,13H2,1-3H3
• InChIKey: BMJCZQSXYNVTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxypyridine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2-methoxypyridine-4-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-methoxyisonicotinoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.898325
• LogD (pH = 7.4): -1.2861152
• Log P: 0.2880465
• 摩尔折射率: 90.9404 cm^3
• 极化性: 34.798866 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.9
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2