2-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 332043
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)CN1CC2(CC1=O)CCCC2)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-27-22(18-7-3-2-4-8-18)11-13-23(14-12-22)20(26)16-24-17-21(15-19(24)25)9-5-6-10-21/h2-4,7-8H,5-6,9-17H2,1H3
• InChIKey: ABNKDEZFBUKQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-2-azaspiro[4.4]nonan-3-one
• 别名: 2-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.476107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5402725
• LogD (pH = 7.4): 1.5402726
• Log P: 1.5402726
• 摩尔折射率: 104.102 cm^3
• 极化性: 40.7123 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4