9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 696143
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: Cc1nc(n(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N6O/c1-17-23-19(25(2)24-17)15-26-13-9-21(10-14-26)8-6-20(28)27(16-21)12-7-18-5-3-4-11-22-18/h3-5,11H,6-10,12-16H2,1-2H3
• InChIKey: YLUXOIYJIRVCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4390206
• LogD (pH = 7.4): 0.95380735
• Log P: 1.0934618
• 摩尔折射率: 120.4246 cm^3
• 极化性: 41.848976 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5