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

• ChemBase编号: 418975
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)cc([nH]2)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-10-16-20-15(11-18(27)25(16)21-14)12-24-9-8-23(3)19(13-24)5-4-17(26)22(2)7-6-19/h10-11,20H,4-9,12-13H2,1-3H3
• InChIKey: MZNIUJWQXAXPSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.66283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.666778
• LogD (pH = 7.4): -2.0173151
• Log P: -0.64876926
• 摩尔折射率: 106.1689 cm^3
• 极化性: 39.563606 Å^3
• 极化表面积: 73.71 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 2