(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[2-(thiophen-3-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 492650
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cscc1)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccsc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c1-12-4-15(25-19-12)8-20-6-14-7-21(11-18(14,10-20)17(23)24)16(22)5-13-2-3-26-9-13/h2-4,9,14H,5-8,10-11H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: DHLSLNRDHMAEOX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[2-(thiophen-3-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-[2-(thiophen-3-yl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3-methylisoxazol-5-yl)methyl]-5-(3-thienylacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3074274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2981791
• LogD (pH = 7.4): -2.3237302
• Log P: -2.297401
• 摩尔折射率: 96.2802 cm^3
• 极化性: 36.631454 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5