3-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 494135
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-10(2)13-17-7-12(11(3)18-13)14(21)20-6-5-16(9-20)8-19(4)15(22)23-16/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: JAFWZWNTJWNOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7029354
• LogD (pH = 7.4): 0.7030473
• Log P: 0.7030487
• 摩尔折射率: 84.4125 cm^3
• 极化性: 31.992712 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.46
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2