1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 704222
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H26N6O/c1-22-9-7-19(8-10-22)13-24(12-11-23(19)2)18(26)16-3-5-17(6-4-16)25-14-20-21-15-25/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: BWWJPTSSDHBBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[4-(1,2,4-triazol-4-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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): -3.9800246
• LogD (pH = 7.4): -1.7332973
• Log P: -0.1283545
• 摩尔折射率: 114.4852 cm^3
• 极化性: 39.375618 Å^3
• 极化表面积: 57.5 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: 0.41
• LOG S: -2.13
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2