8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 461218
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N4O/c22-15-11-17(12-19-15)6-9-21(10-7-17)16-18-8-5-14(20-16)13-3-1-2-4-13/h5,8,13H,1-4,6-7,9-12H2,(H,19,22)
• InChIKey: JEWKSKZUCMXYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-cyclopentyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.928855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8439499
• LogD (pH = 7.4): 1.8530502
• Log P: 1.8531677
• 摩尔折射率: 85.954 cm^3
• 极化性: 32.566605 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.94
• LOG S: -3.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2