2-(2-methoxyethyl)-8-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 748250
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2nnc3n2ccc(n3)C)CCC1=O
• InChI: InChI=1S/C19H26N6O3/c1-14-5-9-25-16(21-22-18(25)20-14)17(27)24-8-3-6-19(13-24)7-4-15(26)23(12-19)10-11-28-2/h5,9H,3-4,6-8,10-13H2,1-2H3
• InChIKey: OBABPDKKDQYAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3527746
• LogD (pH = 7.4): -1.352774
• Log P: -1.352774
• 摩尔折射率: 105.9979 cm^3
• 极化性: 38.770725 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.93
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4