7-(2-hydroxyethyl)-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637874
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C2CCN(c3c(C)cccc3)CC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-18-5-2-3-6-20(18)23-12-7-19(8-13-23)25-14-10-22(17-25)9-4-11-24(15-16-26)21(22)27/h2-3,5-6,19,26H,4,7-17H2,1H3
• InChIKey: ZDWRNVMBUSRDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[1-(2-methylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.613388
• LogD (pH = 7.4): -0.9894409
• Log P: 1.8833243
• 摩尔折射率: 109.8841 cm^3
• 极化性: 42.024837 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4