9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667324
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)Cc1ncccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-16-13-19(25-17(2)24-16)21(29)26-11-8-22(9-12-26)7-6-20(28)27(15-22)14-18-5-3-4-10-23-18/h3-5,10,13H,6-9,11-12,14-15H2,1-2H3
• InChIKey: UNTCWDSKABTGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-(pyridin-2-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): 0.9926741
• LogD (pH = 7.4): 1.0103384
• Log P: 1.0105686
• 摩尔折射率: 109.5336 cm^3
• 极化性: 41.782166 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.17
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3