2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 384079
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H28N2O4/c1-24-12-15-9-14(3-4-17(15)25-2)11-21-13-19(5-7-20-8-6-19)10-16(21)18(22)23/h3-4,9,16,20H,5-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: MADIFBGREKJQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[4-methoxy-3-(methoxymethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3008754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5592027
• LogD (pH = 7.4): -3.400911
• Log P: -1.4257278
• 摩尔折射率: 96.1018 cm^3
• 极化性: 37.74025 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.64
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6