(3aR,6aR)-2-(2-methoxyethyl)-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 822347
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1ccncc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1ccncc1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-25-9-8-20-10-15-11-21(13-18(15,12-20)17(23)24)16(22)3-2-14-4-6-19-7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: KLBOALGFGMJBSE-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.149402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1594684
• LogD (pH = 7.4): -3.0473576
• Log P: -3.047363
• 摩尔折射率: 92.1384 cm^3
• 极化性: 35.891148 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.81
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 7