8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 352521
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-25-16-10-18-17(26-7-2-8-27-18)9-14(16)12-22-5-3-20(4-6-22)11-15(19(23)24)21-13-20/h9-10,15,21H,2-8,11-13H2,1H3,(H,23,24)
• InChIKey: HWVYWMIMLIDDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6855725
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.88516
• LogD (pH = 7.4): -2.1240275
• Log P: -1.4634842
• 摩尔折射率: 100.3575 cm^3
• 极化性: 39.541653 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.97
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4