(3aS,6aS)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-[3-(methylsulfanyl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 642098
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: [C@@]12([C@H](CN(C1)Cc1n(cc(c1)C(=O)C)C)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H29N3O3S/c1-14(23)15-7-17(20(2)8-15)11-22-10-16-9-21(5-4-6-26-3)12-19(16,13-22)18(24)25/h7-8,16H,4-6,9-13H2,1-3H3,(H,24,25)/t16-,19-/m0/s1
• InChIKey: NBOQVHYQQGANGC-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6366637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8832297
• LogD (pH = 7.4): -1.8319325
• Log P: -1.7905082
• 摩尔折射率: 106.0434 cm^3
• 极化性: 40.808662 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.1
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 8