4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 341793
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(nc(nn1C)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(nn1C)C
• InChI: InChI=1S/C15H26N6O/c1-12-17-13(20(3)18-12)10-21-9-8-19(2)15(11-21)5-4-14(22)16-7-6-15/h4-11H2,1-3H3,(H,16,22)
• InChIKey: NHAANTJNKLGHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• LOG S: -1.55
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -1.4

JChem

• 摩尔折射率: 97.3938 cm^3
• 极化性: 32.851555 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.282645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.827601
• LogD (pH = 7.4): -2.1046119
• Log P: -0.6908051