2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 711083
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H20ClN5O/c1-11-7-19-14-12(17)13(20-22(14)8-11)15(23)21-6-4-16(10-21)3-2-5-18-9-16/h7-8,18H,2-6,9-10H2,1H3
• InChIKey: FNCVOCHEFSRQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6053482
• LogD (pH = 7.4): -0.9905488
• Log P: 1.6190158
• 摩尔折射率: 99.6063 cm^3
• 极化性: 33.77092 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.17
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 1