2-methyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 563048
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-19-15-13(9-20-23(15)10-12)16(24)22-5-3-18(4-6-22)7-14(17(25)26)21(2)11-18/h8-10,14H,3-7,11H2,1-2H3,(H,25,26)
• InChIKey: QYVDYLAEDQXMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3557541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1845222
• LogD (pH = 7.4): -2.1853452
• Log P: -2.1845272
• 摩尔折射率: 106.4521 cm^3
• 极化性: 36.055275 Å^3
• 极化表面积: 91.04 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: 6
• 质子供体: 1
• Log P: -1.91
• LOG S: -3.56
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 2