(3aS,6aS)-2-[(4-cyanophenyl)methyl]-5-[3-(methylsulfanyl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 406404
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: [C@@]12([C@H](CN(C1)Cc1ccc(C#N)cc1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C19H25N3O2S/c1-25-8-2-7-21-11-17-12-22(14-19(17,13-21)18(23)24)10-16-5-3-15(9-20)4-6-16/h3-6,17H,2,7-8,10-14H2,1H3,(H,23,24)/t17-,19-/m0/s1
• InChIKey: ACDWNPSXXXVFNP-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4134562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7628875
• LogD (pH = 7.4): -1.095366
• Log P: -0.7208959
• 摩尔折射率: 101.8292 cm^3
• 极化性: 39.41947 Å^3
• 极化表面积: 67.57 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.07
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 7