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

• ChemBase编号: 696800
• 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)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C18H26N2O4/c1-23-15-5-3-4-13(16(15)24-2)11-20-12-18(6-8-19-9-7-18)10-14(20)17(21)22/h3-5,14,19H,6-12H2,1-2H3,(H,21,22)
• InChIKey: ZWRYJCCTNVHODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4688432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.532698
• LogD (pH = 7.4): -3.1795208
• Log P: -1.4017814
• 摩尔折射率: 90.9979 cm^3
• 极化性: 35.893715 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: 1.05
• LOG S: -4.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5