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

• ChemBase编号: 474504
• 分子式: C20H26N2O6
• 平均质量: 390.43024
• 单一同位素质量: 390.17908656
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(cc3c(c1)OCCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H26N2O6/c1-26-15-11-17-16(27-7-2-8-28-17)9-13(15)12-22-5-3-20(4-6-22)14(19(24)25)10-18(23)21-20/h9,11,14H,2-8,10,12H2,1H3,(H,21,23)(H,24,25)
• InChIKey: TWCOIZQFPQEAJR-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-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4098847
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8307567
• LogD (pH = 7.4): -2.9801834
• Log P: -2.8341513
• 摩尔折射率: 100.5831 cm^3
• 极化性: 39.277355 Å^3
• 极化表面积: 97.33 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: 0.17
• LOG S: -3.5
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4