7-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 683254
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)C1CCCCC1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-22-13-19(25-18(22)24)8-5-9-23(14-19)12-15-10-20-17(21-11-15)16-6-3-2-4-7-16/h10-11,16H,2-9,12-14H2,1H3
• InChIKey: OUQUACIEFDQEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24076283
• LogD (pH = 7.4): 1.9587623
• Log P: 2.4512823
• 摩尔折射率: 96.1373 cm^3
• 极化性: 37.329636 Å^3
• 极化表面积: 58.56 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: 1.68
• LOG S: -2.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3