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

• ChemBase编号: 595537
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1)F)F)C(=O)O)N(C)C
• InChI: InChI=1S/C17H21F2N3O3/c1-20(2)16(25)22-8-12-7-21(9-17(12,10-22)15(23)24)6-11-3-4-13(18)14(19)5-11/h3-5,12H,6-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: KAMGTMIDCYSLKE-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2488134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9241921
• LogD (pH = 7.4): -1.9812814
• Log P: -1.9245954
• 摩尔折射率: 87.4444 cm^3
• 极化性: 33.00773 Å^3
• 极化表面积: 64.09 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: 1.56
• LOG S: -3.11
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3