2-methyl-7-[2-(propan-2-yl)pyrimidine-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 830616
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-13(2)15-18-8-5-14(19-15)16(22)21-9-4-6-17(12-21)7-10-20(3)11-17/h5,8,13H,4,6-7,9-12H2,1-3H3
• InChIKey: FERITTIFHQWDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-(propan-2-yl)pyrimidine-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-isopropylpyrimidine-4-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-[(2-isopropylpyrimidin-4-yl)carbonyl]-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2690634
• LogD (pH = 7.4): 0.41496223
• Log P: 1.9509345
• 摩尔折射率: 87.8295 cm^3
• 极化性: 33.469387 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2