8-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 433521
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(CN2CCC3(CC(NC3)C(=O)O)CC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC2(CC1)CNC(C2)C(=O)O)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-15-4-3-5-16(24-2)13(15)11-20-8-6-18(7-9-20)10-14(17(21)22)19-12-18/h3-5,14,19H,6-12H2,1-2H3,(H,21,22)
• InChIKey: BUJKOVIGUWWXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,6-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5966518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7483275
• LogD (pH = 7.4): -1.975585
• Log P: -1.1959155
• 摩尔折射率: 90.9979 cm^3
• 极化性: 35.892445 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -4.5
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5