2-methyl-8-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 355198
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc(nc(c1)N1CCC2(CN(C(=O)C2)C)CC1)C)n1nccc1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H22N6O/c1-13-19-14(10-15(20-13)23-7-3-6-18-23)22-8-4-17(5-9-22)11-16(24)21(2)12-17/h3,6-7,10H,4-5,8-9,11-12H2,1-2H3
• InChIKey: IRMJOQNITSBGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35354385
• LogD (pH = 7.4): 1.4747612
• Log P: 1.5519149
• 摩尔折射率: 93.3251 cm^3
• 极化性: 34.192062 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.63
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2