8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 637154
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C#CCO)cc1)CC2)CC(C)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C22H30N2O2/c1-18(2)15-24-17-22(14-21(24)26)9-11-23(12-10-22)16-20-7-5-19(6-8-20)4-3-13-25/h5-8,18,25H,9-17H2,1-2H3
• InChIKey: BIRNITXDENVYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(3-hydroxy-1-propyn-1-yl)benzyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.117992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74032766
• LogD (pH = 7.4): 0.9560234
• Log P: 2.3054147
• 摩尔折射率: 103.3538 cm^3
• 极化性: 40.582607 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6