5-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 331819
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CN1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-17-19(20(27)24-21(28)23-17)14-26-13-10-22(16-26)9-5-11-25(15-22)12-8-18-6-3-2-4-7-18/h18H,2-16H2,1H3,(H2,23,24,27,28)
• InChIKey: IKIRKCWDWGBZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.813115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.44154
• LogD (pH = 7.4): -1.1573894
• Log P: 1.3081464
• 摩尔折射率: 112.8516 cm^3
• 极化性: 43.562313 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.43
• LOG S: -5.82
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5