9-(4-cyclopentylpyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 789315
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C23H34N4O2/c28-21-7-9-23(17-27(21)16-19-6-3-15-29-19)10-13-26(14-11-23)22-24-12-8-20(25-22)18-4-1-2-5-18/h8,12,18-19H,1-7,9-11,13-17H2
• InChIKey: GNCRPBONEBXVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-cyclopentylpyrimidin-2-yl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9307833
• LogD (pH = 7.4): 2.9398842
• Log P: 2.9400015
• 摩尔折射率: 113.7064 cm^3
• 极化性: 43.580513 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.86
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4