(3aS,6aS)-2-[(2-fluorophenyl)methyl]-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 635789
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ccc3)C)C1)CN(C2)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccn1C)C(=O)O
• InChI: InChI=1S/C20H22FN3O3/c1-22-8-4-7-17(22)18(25)24-11-15-10-23(12-20(15,13-24)19(26)27)9-14-5-2-3-6-16(14)21/h2-8,15H,9-13H2,1H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: RDSINEVVGPTELZ-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2-fluorophenyl)methyl]-5-(1-methyl-1H-pyrrole-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-fluorophenyl)methyl]-5-(1-methylpyrrole-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-fluorobenzyl)-5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3259046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1099589
• LogD (pH = 7.4): -1.1277114
• Log P: -1.1088848
• 摩尔折射率: 98.9614 cm^3
• 极化性: 37.253307 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.31
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4