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

• ChemBase编号: 502504
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cc(C2CC2)ncn1)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ncnc(c2)C2CC2)CCC1=O
• InChI: InChI=1S/C18H26N4O/c1-2-21-12-18(6-5-17(21)23)7-9-22(10-8-18)16-11-15(14-3-4-14)19-13-20-16/h11,13-14H,2-10,12H2,1H3
• InChIKey: DWKGXHXBCZXEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-cyclopropylpyrimidin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-cyclopropylpyrimidin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-cyclopropylpyrimidin-4-yl)-2-ethyl-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): 1.5837154
• LogD (pH = 7.4): 1.898738
• Log P: 1.9047545
• 摩尔折射率: 91.3658 cm^3
• 极化性: 34.401436 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: 1.89
• LOG S: -3.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3