9-(2-methyl-5-propylpyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 865630
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C22H34N4O2/c1-3-5-18-14-23-17(2)24-21(18)25-11-9-22(10-12-25)8-7-20(27)26(16-22)15-19-6-4-13-28-19/h14,19H,3-13,15-16H2,1-2H3
• InChIKey: OVRNEHGQQGZQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methyl-5-propylpyrimidin-4-yl)-2-(tetrahydrofuran-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): 2.3541179
• LogD (pH = 7.4): 2.9888532
• Log P: 3.0084796
• 摩尔折射率: 111.7488 cm^3
• 极化性: 42.388027 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5