2-[(4-chlorophenyl)methyl]-8-(2-hydroxyethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 532433
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCO)Cc1ccc(Cl)cc1
• Canonical SMILES: OCCN1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O2/c18-15-3-1-14(2-4-15)12-20-13-17(11-16(20)22)5-7-19(8-6-17)9-10-21/h1-4,21H,5-13H2
• InChIKey: VWVHBYRASSDHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(2-hydroxyethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7860281
• LogD (pH = 7.4): -0.09383623
• Log P: 1.2685599
• 摩尔折射率: 88.2589 cm^3
• 极化性: 34.348907 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: 2.27
• LOG S: -3.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4