4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 701383
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N7O2/c1-13-19-17-20-14(10-16(27)25(17)21-13)11-24-9-8-23(3)18(12-24)5-4-15(26)22(2)7-6-18/h10,27H,4-9,11-12H2,1-3H3
• InChIKey: UIAIDWUPNCQFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.396545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.989784
• LogD (pH = 7.4): -1.2352389
• Log P: -0.87730986
• 摩尔折射率: 113.1449 cm^3
• 极化性: 38.825657 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.38
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 2