2-(2-hydroxyethyl)-9-[(5-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480412
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(c(ccc3)C)ccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cccc3c2cccc3C)CCC1=O
• InChI: InChI=1S/C23H30N2O2/c1-18-4-2-7-21-19(5-3-6-20(18)21)16-24-12-10-23(11-13-24)9-8-22(27)25(17-23)14-15-26/h2-7,26H,8-17H2,1H3
• InChIKey: UBXHFMSQTNLUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(5-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(5-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(5-methyl-1-naphthyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79574895
• LogD (pH = 7.4): 0.41173562
• Log P: 2.611982
• 摩尔折射率: 109.5465 cm^3
• 极化性: 43.626152 Å^3
• 极化表面积: 43.78 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: 3.01
• LOG S: -4.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4