2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 739179
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nn1C)C)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nc(nn1C)C)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)21-8-5-6-16(15(21)22)7-9-20(11-16)10-14-17-13(3)18-19(14)4/h12H,5-11H2,1-4H3
• InChIKey: QEBNJNSILZUDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0057267
• LogD (pH = 7.4): 0.6594399
• Log P: 1.0489979
• 摩尔折射率: 98.4099 cm^3
• 极化性: 33.16012 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3