8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 348698
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(cc3c(c1)OCCO3)OC)CC2)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C20H28N2O5/c1-21-13-20(11-15(21)19(23)24)3-5-22(6-4-20)12-14-9-17-18(10-16(14)25-2)27-8-7-26-17/h9-10,15H,3-8,11-13H2,1-2H3,(H,23,24)
• InChIKey: OKEPTGIIKPSJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5044461
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7924614
• LogD (pH = 7.4): -2.035384
• Log P: -1.4319537
• 摩尔折射率: 100.7868 cm^3
• 极化性: 39.54146 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 1.12
• LOG S: -4.97
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4