7-(cyclohexylmethyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 549901
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-2-20-23-13-19(14-24-20)15-25-12-10-22(17-25)9-6-11-26(21(22)27)16-18-7-4-3-5-8-18/h13-14,18H,2-12,15-17H2,1H3
• InChIKey: ZLQMQIIPOLOHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(2-ethyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13793732
• LogD (pH = 7.4): 1.8977016
• Log P: 3.155047
• 摩尔折射率: 108.8742 cm^3
• 极化性: 42.15571 Å^3
• 极化表面积: 49.33 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: 3.08
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4