(3aS,6aS)-2-{[3-(difluoromethoxy)phenyl]methyl}-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 847935
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1cc(OC(F)F)ccc1)C(=O)O
• Canonical SMILES: FC(Oc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)F
• InChI: InChI=1S/C18H23F2N3O4/c1-21(2)17(26)23-9-13-8-22(10-18(13,11-23)15(24)25)7-12-4-3-5-14(6-12)27-16(19)20/h3-6,13,16H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: JZBTYNOLWZQNSQ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[3-(difluoromethoxy)phenyl]methyl}-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[3-(difluoromethoxy)phenyl]methyl}-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[3-(difluoromethoxy)benzyl]-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1581507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4499898
• LogD (pH = 7.4): -1.4567531
• Log P: -1.4491048
• 摩尔折射率: 93.4837 cm^3
• 极化性: 35.631115 Å^3
• 极化表面积: 73.32 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: 1.65
• LOG S: -3.4
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5