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

• ChemBase编号: 576761
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(nccc1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1C)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-13-14(4-3-5-18-13)8-20-10-15-9-19(6-7-23-2)11-17(15,12-20)16(21)22/h3-5,15H,6-12H2,1-2H3,(H,21,22)/t15-,17-/m1/s1
• InChIKey: JMBLIVXSRAAAKZ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5588524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.734941
• LogD (pH = 7.4): -3.0744314
• Log P: -2.733503
• 摩尔折射率: 87.7484 cm^3
• 极化性: 34.257545 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.39
• LOG S: -2.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6