(3aR,6aR)-2-(2-methoxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 438774
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@]12([C@@H](CN(C(=O)c3scc4c3CCCC4)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-7-6-20-8-14-9-21(12-19(14,11-20)18(23)24)17(22)16-15-5-3-2-4-13(15)10-26-16/h10,14H,2-9,11-12H2,1H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: YMIXZZIAKGPXQN-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.673341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8872943
• LogD (pH = 7.4): -0.8871076
• Log P: -0.883797
• 摩尔折射率: 100.015 cm^3
• 极化性: 38.06772 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.72
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5