1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 634177
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)COc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O4/c1-24-16-2-4-17(5-3-16)25-14-18(23)21-10-7-19(8-11-21)6-9-20-12-15(19)13-22/h2-5,15,20,22H,6-14H2,1H3
• InChIKey: IFIIHDWNJIRHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(4-methoxyphenoxy)ethanone
• 别名: {9-[(4-methoxyphenoxy)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.385924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1736524
• LogD (pH = 7.4): -2.4468822
• Log P: 0.043635156
• 摩尔折射率: 95.382 cm^3
• 极化性: 37.527695 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5