9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 730503
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC1c3c(CC1)cccc3)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)CC2CCc3c2cccc3)CCC1=O
• InChI: InChI=1S/C22H30N2O3/c25-14-13-24-16-22(8-7-20(24)26)9-11-23(12-10-22)21(27)15-18-6-5-17-3-1-2-4-19(17)18/h1-4,18,25H,5-16H2
• InChIKey: YJHWAWCDHHOQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dihydro-1H-inden-1-ylacetyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2271277
• LogD (pH = 7.4): 1.2271281
• Log P: 1.2271281
• 摩尔折射率: 104.8242 cm^3
• 极化性: 40.56684 Å^3
• 极化表面积: 60.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 60.85 Å^2