(3aS,6aS)-2-[(6-hydroxynaphthalen-2-yl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 719815
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc3c(cc(cc3)O)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)ccc(c2)O)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-27-7-6-22-11-18-12-23(14-21(18,13-22)20(25)26)10-15-2-3-17-9-19(24)5-4-16(17)8-15/h2-5,8-9,18,24H,6-7,10-14H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: WUFGODFBZGCYGE-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(6-hydroxynaphthalen-2-yl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(6-hydroxynaphthalen-2-yl)methyl]-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(6-hydroxy-2-naphthyl)methyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7726986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1806622
• LogD (pH = 7.4): -1.4555277
• Log P: -1.0268836
• 摩尔折射率: 103.7449 cm^3
• 极化性: 41.483498 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 1.92
• LOG S: -5.03
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6