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

• ChemBase编号: 772977
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H30N4O/c1-15-13-16(2)22-19(21-15)23-11-9-20(10-12-23)8-7-18(25)24(14-20)17-5-3-4-6-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: JFWFRRIBTVVDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(4,6-dimethylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(4,6-dimethylpyrimidin-2-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): 2.2209654
• LogD (pH = 7.4): 2.336848
• Log P: 2.3385508
• 摩尔折射率: 99.8552 cm^3
• 极化性: 38.00967 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: 3.69
• LOG S: -4.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2