3-methyl-7-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 615563
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C1(=O)N(CC2(O1)CN(c1nc(nc(n3nccc3)c1)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C16H20N6O2/c1-12-18-13(9-14(19-12)22-8-4-6-17-22)21-7-3-5-16(11-21)10-20(2)15(23)24-16/h4,6,8-9H,3,5,7,10-11H2,1-2H3
• InChIKey: WWILTJPDQUKIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94291997
• LogD (pH = 7.4): 1.9378775
• Log P: 1.9928439
• 摩尔折射率: 89.8097 cm^3
• 极化性: 33.079742 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2