2-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 449849
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C23H32N2O3/c1-18-6-4-8-20(12-18)28-16-19-7-5-11-24(14-19)22(27)15-25-17-23(13-21(25)26)9-2-3-10-23/h4,6,8,12,19H,2-3,5,7,9-11,13-17H2,1H3
• InChIKey: PBJDJXYTSJJJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• 别名: 2-(2-{3-[(3-methylphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.47483
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5986347
• LogD (pH = 7.4): 2.5986347
• Log P: 2.5986347
• 摩尔折射率: 108.8689 cm^3
• 极化性: 42.466442 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5