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

• ChemBase编号: 839129
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)C)C1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3S2/c1-12-4-5-14(24-12)15(20)19-9-13-8-18(6-3-7-23-2)10-17(13,11-19)16(21)22/h4-5,13H,3,6-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: HLGKXCUOZPPVHP-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7590446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64149576
• LogD (pH = 7.4): -0.6363355
• Log P: -0.6357055
• 摩尔折射率: 98.3829 cm^3
• 极化性: 37.540813 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6