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

• ChemBase编号: 577196
• 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(c1nc(ncc1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C17H24N4O/c1-13-18-9-5-15(19-13)20-10-7-17(8-11-20)6-4-16(22)21(12-17)14-2-3-14/h5,9,14H,2-4,6-8,10-12H2,1H3
• InChIKey: ZUDVWIIMLKTXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2-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): 0.92847663
• LogD (pH = 7.4): 1.7526113
• Log P: 1.7872602
• 摩尔折射率: 86.4621 cm^3
• 极化性: 32.564884 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: 0.96
• LOG S: -2.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2