1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 749849
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC2(CNCC2)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H24N2O2/c20-11-15-4-2-14(3-5-15)10-16(21)19-9-1-6-17(13-19)7-8-18-12-17/h2-5,18,20H,1,6-13H2
• InChIKey: YITJAMGJZLJKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: {4-[2-(2,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0075245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.591002
• LogD (pH = 7.4): -2.4442964
• Log P: 0.6487882
• 摩尔折射率: 83.284 cm^3
• 极化性: 32.472897 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3