(3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 389971
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(c(c(cc1)C)F)F)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccc(c(c1F)F)C)C(=O)O
• InChI: InChI=1S/C19H22F2N2O3/c1-11-2-5-13(16(21)15(11)20)7-22-8-14-17(24)23(6-12-3-4-12)10-19(14,9-22)18(25)26/h2,5,12,14H,3-4,6-10H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: QWRNFCIBAQRRLI-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[(2,3-difluoro-4-methylphenyl)methyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2,3-difluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1688175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6334261
• LogD (pH = 7.4): -0.68254066
• Log P: -0.6337916
• 摩尔折射率: 91.3595 cm^3
• 极化性: 34.710182 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5