(3aS,6aS)-2-{[2-(benzyloxy)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 787789
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OCc3ccccc3)cccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H26N2O3/c1-23-12-19-13-24(16-22(19,15-23)21(25)26)11-18-9-5-6-10-20(18)27-14-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,25,26)/t19-,22-/m0/s1
• InChIKey: CBKSDDMIVDFDSI-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[2-(benzyloxy)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[2-(benzyloxy)phenyl]methyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[2-(benzyloxy)benzyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5608735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9351193
• LogD (pH = 7.4): -0.31913394
• Log P: -0.030023556
• 摩尔折射率: 105.3461 cm^3
• 极化性: 41.113926 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6