2-cyclohexyl-1-(2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethan-1-one

• ChemBase编号: 347251
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CC2CCCCC2)CC2(CN(Cc3cnc(nc3)COC)CC2)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-29-16-21-24-13-20(14-25-21)15-26-11-9-23(17-26)8-5-10-27(18-23)22(28)12-19-6-3-2-4-7-19/h13-14,19H,2-12,15-18H2,1H3
• InChIKey: FLLYPJPDVMBFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-(2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-(2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethanone
• 别名: 7-(cyclohexylacetyl)-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.047568534
• LogD (pH = 7.4): 1.707401
• Log P: 2.312255
• 摩尔折射率: 115.1729 cm^3
• 极化性: 44.7628 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6