9-methyl-3-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 739189
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c2cc(C(=O)N3CCC4(CCN(C(=O)CC4)C)CC3)ccn2)cnnc1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c1-23-9-5-19(4-2-17(23)26)6-10-24(11-7-19)18(27)15-3-8-20-16(12-15)25-13-21-22-14-25/h3,8,12-14H,2,4-7,9-11H2,1H3
• InChIKey: IRCVZZXWJOOFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37637204
• LogD (pH = 7.4): -0.37606323
• Log P: -0.37605926
• 摩尔折射率: 113.1681 cm^3
• 极化性: 37.853027 Å^3
• 极化表面积: 84.22 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: -1.29
• LOG S: -2.1
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2