(3aS,6aS)-5-(1,4-dithiepan-6-yl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 832397
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C1CSCCSC1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C1CSCCSC1)C(=O)O
• InChI: InChI=1S/C14H22N2O3S2/c1-2-15-8-14(13(18)19)9-16(5-11(14)12(15)17)10-6-20-3-4-21-7-10/h10-11H,2-9H2,1H3,(H,18,19)/t11-,14+/m0/s1
• InChIKey: CGRBIPNAJRPDFZ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(1,4-dithiepan-6-yl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(1,4-dithiepan-6-yl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(1,4-dithiepan-6-yl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3969698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.635742
• LogD (pH = 7.4): -2.63307
• Log P: -2.6330488
• 摩尔折射率: 86.4389 cm^3
• 极化性: 33.74718 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3