(3aS,6aS)-5-[(2-chloro-5-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 692396
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(ccc(c1)F)Cl)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc(F)ccc1Cl)C(=O)O
• InChI: InChI=1S/C17H18ClFN2O3/c1-2-5-21-10-17(16(23)24)9-20(8-13(17)15(21)22)7-11-6-12(19)3-4-14(11)18/h2-4,6,13H,1,5,7-10H2,(H,23,24)/t13-,17-/m0/s1
• InChIKey: IGBGUCVETHTSSL-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2-chloro-5-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(2-chloro-5-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(2-chloro-5-fluorobenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.166886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7348005
• LogD (pH = 7.4): -0.7845905
• Log P: -0.7351928
• 摩尔折射率: 88.1274 cm^3
• 极化性: 33.766052 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: 2.69
• LOG S: -4.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5