1,9-dimethyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 335372
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c2cc(C(=O)N3CC4(N(CC3)C)CCN(C(=O)CC4)C)ccn2)cnnc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H25N7O2/c1-23-8-6-19(5-3-17(23)27)12-25(10-9-24(19)2)18(28)15-4-7-20-16(11-15)26-13-21-22-14-26/h4,7,11,13-14H,3,5-6,8-10,12H2,1-2H3
• InChIKey: USTNNQVSKQCZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.292215
• LogD (pH = 7.4): -1.6108656
• Log P: -1.1861069
• 摩尔折射率: 116.9119 cm^3
• 极化性: 39.382477 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: -1.45
• LOG S: -2.07
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2