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

• ChemBase编号: 553563
• 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)Cc2ncccc2)CC1)C)N(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C22H30N6O/c1-17-14-19(25-21(24-17)26(2)3)27-12-9-22(10-13-27)8-7-20(29)28(16-22)15-18-6-4-5-11-23-18/h4-6,11,14H,7-10,12-13,15-16H2,1-3H3
• InChIKey: QDSKUWWAOUYVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-2-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): 0.3665771
• LogD (pH = 7.4): 1.6623099
• Log P: 2.1432528
• 摩尔折射率: 115.5261 cm^3
• 极化性: 43.121693 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