1,9-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 407163
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)c2cc(c3ncn[nH]3)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C19H26N6O/c1-23-8-6-19(7-9-23)13-25(11-10-24(19)2)18(26)16-5-3-4-15(12-16)17-20-14-21-22-17/h3-5,12,14H,6-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: MNESQWVMZRGFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[3-(2H-1,2,4-triazol-3-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 8.191795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.066387
• LogD (pH = 7.4): -0.9161963
• Log P: -0.30933717
• 摩尔折射率: 114.2837 cm^3
• 极化性: 39.36341 Å^3
• 极化表面积: 68.36 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: 1
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2