8-(4-ethyl-5-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 722188
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(c(cn1)C)CC)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncc(c(n2)CC)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-17-16(2)13-21-19(22-17)24-10-5-8-20(15-24)9-7-18(25)23(14-20)11-6-12-26-3/h13H,4-12,14-15H2,1-3H3
• InChIKey: IBUMPQAEIOLMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-ethyl-5-methyl-2-pyrimidinyl)-2-(3-methoxypropyl)-2,8-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): 2.2266269
• LogD (pH = 7.4): 2.235217
• Log P: 2.2353277
• 摩尔折射率: 104.2735 cm^3
• 极化性: 39.437073 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.46
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6