8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767617
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H32N4O/c1-14(2)17-11-18(22-16(5)21-17)23-10-6-8-20(12-23)9-7-19(25)24(13-20)15(3)4/h11,14-15H,6-10,12-13H2,1-5H3
• InChIKey: JOORQXBCWWOUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-8-(6-isopropyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-8-(6-isopropyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.89

JChem

• 摩尔折射率: 102.0572 cm^3
• 极化性: 38.733223 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.460848
• LogD (pH = 7.4): 3.569502
• Log P: 3.6440537