2-cyclopropyl-8-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 705404
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(nc(n3nccc3)c1)C)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-15-22-17(12-18(23-15)26-11-3-9-21-26)24-10-2-7-20(13-24)8-6-19(27)25(14-20)16-4-5-16/h3,9,11-12,16H,2,4-8,10,13-14H2,1H3
• InChIKey: BJHQSVGPKKREMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3633348
• LogD (pH = 7.4): 2.4776497
• Log P: 2.5538776
• 摩尔折射率: 104.9833 cm^3
• 极化性: 38.980812 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3