2-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 532016
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-12(2)23-13(19-20-16(23)18-11)14(24)22-8-6-17(10-22)5-4-7-21(3)15(17)25/h9H,4-8,10H2,1-3H3
• InChIKey: NBXWZLRPLRQCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• Log P: -0.28
• LOG S: -2.77
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 95.7089 cm^3
• 极化性: 34.303677 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1947798
• LogD (pH = 7.4): -1.1947789
• Log P: -1.1947789