3-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 620050
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C19H25N5O3/c25-10-2-14-11-21-17-15(12-22-24(17)13-14)18(27)23-8-5-19(6-9-23)3-1-16(26)20-7-4-19/h11-13,25H,1-10H2,(H,20,26)
• InChIKey: BXIUURQAHWGTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.064796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57819843
• LogD (pH = 7.4): -0.57819515
• Log P: -0.57819504
• 摩尔折射率: 111.2367 cm^3
• 极化性: 37.684277 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.72
• LOG S: -0.04
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 3