9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 372271
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1)C)N(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C22H30N6O/c1-17-13-19(25-21(24-17)26(2)3)27-11-8-22(9-12-27)7-6-20(29)28(16-22)15-18-5-4-10-23-14-18/h4-5,10,13-14H,6-9,11-12,15-16H2,1-3H3
• InChIKey: ABPGDDVHNNQZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23051716
• LogD (pH = 7.4): 1.5800558
• Log P: 2.061781
• 摩尔折射率: 116.0483 cm^3
• 极化性: 43.120846 Å^3
• 极化表面积: 65.46 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: 2.32
• LOG S: -2.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4