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

• ChemBase编号: 748140
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(onc1C)C)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-14-18(15(2)26-21-14)11-23-10-17-9-22(8-16-6-4-3-5-7-16)12-20(17,13-23)19(24)25/h3-7,17H,8-13H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: SEMQMGYDGMILJN-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9920924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0203009
• LogD (pH = 7.4): -1.4331324
• Log P: -1.1762217
• 摩尔折射率: 100.0661 cm^3
• 极化性: 38.112106 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.41
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5