2-(3-methylbut-2-en-1-yl)-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 315625
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(ncc1)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1ccnc(n1)C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)5-9-22-13-18(12-17(22)23)6-10-21(11-7-18)16-4-8-19-15(3)20-16/h4-5,8H,6-7,9-13H2,1-3H3
• InChIKey: GQIZJBGVSCWALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-(2-methyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4157747
• LogD (pH = 7.4): 2.2419815
• Log P: 2.276658
• 摩尔折射率: 93.7681 cm^3
• 极化性: 34.88799 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3