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

• ChemBase编号: 864312
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-16-13-17(2)24-20(23-16)25-11-7-21(8-12-25)6-3-19(27)26(15-21)14-18-4-9-22-10-5-18/h4-5,9-10,13H,3,6-8,11-12,14-15H2,1-2H3
• InChIKey: SVCIKPLROQATNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4,6-dimethylpyrimidin-2-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): 1.2634612
• LogD (pH = 7.4): 1.4873272
• Log P: 1.4906497
• 摩尔折射率: 105.8977 cm^3
• 极化性: 40.0644 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3