2-ethyl-8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 734298
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cnc(nc2C)C(C)C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-5-23-12-20(9-7-17(23)25)8-6-10-24(13-20)19(26)16-11-21-18(14(2)3)22-15(16)4/h11,14H,5-10,12-13H2,1-4H3
• InChIKey: AZFLIMPOIXBGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6535122
• LogD (pH = 7.4): 1.6536249
• Log P: 1.6536263
• 摩尔折射率: 101.7681 cm^3
• 极化性: 38.607525 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.59
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3