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

• ChemBase编号: 489626
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1c(ncs1)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1scnc1C)C(=O)O
• InChI: InChI=1S/C16H21N3O4S/c1-3-18-7-16(15(22)23)8-19(6-11(16)14(18)21)13(20)5-4-12-10(2)17-9-24-12/h9,11H,3-8H2,1-2H3,(H,22,23)/t11-,16+/m0/s1
• InChIKey: KURKYCALLILONY-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2560477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7150266
• LogD (pH = 7.4): -3.4374263
• Log P: -0.5477999
• 摩尔折射率: 87.4116 cm^3
• 极化性: 33.589203 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.21
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5