(3aR,6aR)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 415749
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: [C@]12([C@@H](CN(C1)C1CCN(c3c(c(ccc3)C)C)CC1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCN(CC1)c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C22H33N3O3/c1-16-4-3-5-20(17(16)2)24-8-6-19(7-9-24)25-13-18-12-23(10-11-26)14-22(18,15-25)21(27)28/h3-5,18-19,26H,6-15H2,1-2H3,(H,27,28)/t18-,22-/m1/s1
• InChIKey: OELVEWFJXWLDJL-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7350287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.364512
• LogD (pH = 7.4): -1.6060475
• Log P: -1.0410693
• 摩尔折射率: 111.982 cm^3
• 极化性: 42.777966 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.55
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5