9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 659555
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C23H31N5O/c1-17(2)20-14-21(26-18(3)25-20)27-12-8-23(9-13-27)7-4-22(29)28(16-23)15-19-5-10-24-11-6-19/h5-6,10-11,14,17H,4,7-9,12-13,15-16H2,1-3H3
• InChIKey: NGBZXFZJCLIXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-isopropyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-isopropyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-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): 1.9313992
• LogD (pH = 7.4): 3.1529272
• Log P: 3.2299094
• 摩尔折射率: 115.4995 cm^3
• 极化性: 43.742615 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.54
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4