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

• ChemBase编号: 826025
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)OC)COC)CC2)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(CC1)CC(N(C2)C)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-21-14-20(11-17(21)19(23)24)6-8-22(9-7-20)12-15-4-5-18(26-3)16(10-15)13-25-2/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,23,24)
• InChIKey: KJAWTNJUFSXLMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6613139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8648126
• LogD (pH = 7.4): -2.1083236
• Log P: -1.13863
• 摩尔折射率: 101.3965 cm^3
• 极化性: 39.579212 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.27
• LOG S: -5.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6