(3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 408679
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c22-17-3-1-2-14(8-17)9-20-10-15-11-21(16-4-6-25-7-5-16)13-19(15,12-20)18(23)24/h1-3,8,15-16,22H,4-7,9-13H2,(H,23,24)/t15-,19-/m0/s1
• InChIKey: BGQAIKOYQZCNRM-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-hydroxybenzyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6061494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8236682
• LogD (pH = 7.4): -2.2219443
• Log P: -2.0225859
• 摩尔折射率: 94.7267 cm^3
• 极化性: 36.95275 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.61
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4