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

• ChemBase编号: 834498
• 分子式: C16H24N2O3S2
• 平均质量: 356.50336
• 单一同位素质量: 356.12283464
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C1CSCCSC1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C1CSCCSC1)C(=O)O
• InChI: InChI=1S/C16H24N2O3S2/c19-14-13-6-17(12-7-22-3-4-23-8-12)9-16(13,15(20)21)10-18(14)5-11-1-2-11/h11-13H,1-10H2,(H,20,21)/t13-,16-/m0/s1
• InChIKey: LGALQVWQKHIQSL-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3904111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.211931
• LogD (pH = 7.4): -2.2093008
• Log P: -2.2092786
• 摩尔折射率: 93.6323 cm^3
• 极化性: 36.69621 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4