2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one

• ChemBase编号: 617399
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H31ClN2O2/c1-20(2,3)14-23-11-4-9-21(15-23)10-12-24(16-21)19(25)13-26-18-7-5-17(22)6-8-18/h5-8H,4,9-16H2,1-3H3
• InChIKey: DDCVJSGBXVLGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethanone
• 别名: 2-[(4-chlorophenoxy)acetyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.58094
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30000836
• LogD (pH = 7.4): 1.5061005
• Log P: 3.7080984
• 摩尔折射率: 105.9501 cm^3
• 极化性: 41.761528 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5