4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 317870
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C17H23ClN6O/c1-12-9-20-15-13(18)14(21-24(15)10-12)16(25)23-8-7-22(2)17(11-23)3-5-19-6-4-17/h9-10,19H,3-8,11H2,1-2H3
• InChIKey: CMPIHKUFYGKGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.798697
• LogD (pH = 7.4): -1.5753024
• Log P: 0.8689279
• 摩尔折射率: 108.2155 cm^3
• 极化性: 37.133614 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.34
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 1