(3aS,6aS)-2-[2-(2,3-difluorophenyl)acetyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 453503
• 分子式: C18H21F2N3O4
• 平均质量: 381.3738464
• 单一同位素质量: 381.15001261
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O4/c1-21(2)17(27)23-8-12-7-22(9-18(12,10-23)16(25)26)14(24)6-11-4-3-5-13(19)15(11)20/h3-5,12H,6-10H2,1-2H3,(H,25,26)/t12-,18-/m0/s1
• InChIKey: IETLMVMTYSGXEN-SGTLLEGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0745335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3036996
• LogD (pH = 7.4): -2.9804015
• Log P: 0.13437556
• 摩尔折射率: 91.8249 cm^3
• 极化性: 34.62237 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3