2-cyclopropyl-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 685341
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-13-10-15(19-12-18-13)20-8-6-17(7-9-20)5-4-16(22)21(11-17)14-2-3-14/h10,12,14H,2-9,11H2,1H3
• InChIKey: BFEMGBIPYOSCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(6-methylpyrimidin-4-yl)-2,9-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): 0.65162826
• LogD (pH = 7.4): 1.2180701
• Log P: 1.2337149
• 摩尔折射率: 86.4292 cm^3
• 极化性: 32.56349 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2