2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid

• ChemBase编号: 861589
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)CN1C[C@H]2[C@@H](C1)CC=CC2)OC
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)CC=CC3)cc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C20H27NO5/c1-13(20(22)23)26-19-17(24-2)8-14(9-18(19)25-3)10-21-11-15-6-4-5-7-16(15)12-21/h4-5,8-9,13,15-16H,6-7,10-12H2,1-3H3,(H,22,23)/t13?,15-,16+
• InChIKey: UNXQXSNWICUBRC-VHRNVKJDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid
• 别名: 2-{4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-2,6-dimethoxyphenoxy}propanoic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.044181112
• LogD (pH = 7.4): -0.050552472
• Log P: -0.04369794
• 摩尔折射率: 99.5694 cm^3
• 极化性: 38.490124 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.94688
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.45
• LOG S: -6.0
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1