2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 510837
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CC3(CC2C(=O)O)CCNCC3)cc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-7-13(8-15(9-14)24-2)11-20-12-18(3-5-19-6-4-18)10-16(20)17(21)22/h7-9,16,19H,3-6,10-12H2,1-2H3,(H,21,22)
• InChIKey: KPIKRJKOAWDJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(3,5-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4559859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5592313
• LogD (pH = 7.4): -3.2784917
• Log P: -1.4206522
• 摩尔折射率: 90.9979 cm^3
• 极化性: 35.89202 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: 1.02
• LOG S: -4.58
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5