8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854727
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H29N5O/c1-3-18-13-24-17(2)25-21(18)26-12-6-9-22(15-26)10-8-20(28)27(16-22)14-19-7-4-5-11-23-19/h4-5,7,11,13H,3,6,8-10,12,14-16H2,1-2H3
• InChIKey: RLQKFAZLBRXXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-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): 2.3874507
• LogD (pH = 7.4): 3.0485582
• Log P: 3.0686464
• 摩尔折射率: 110.6726 cm^3
• 极化性: 41.904297 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: 1.82
• LOG S: -2.22
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4