N-{[8-(4-cyclopentylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 729324
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15(25)22-14-17-6-8-20(26-17)9-12-24(13-10-20)19-21-11-7-18(23-19)16-4-2-3-5-16/h7,11,16-17H,2-6,8-10,12-14H2,1H3,(H,22,25)
• InChIKey: KOZBZARUZDJFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-cyclopentylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(4-cyclopentylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(4-cyclopentylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.222669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.000069
• LogD (pH = 7.4): 2.0091343
• Log P: 2.009251
• 摩尔折射率: 101.2595 cm^3
• 极化性: 38.788544 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4