(3aS,6aS)-2-[(2,4-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 609817
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(cc1)C)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-13-3-4-15(14(2)7-13)8-20-10-16-9-19(5-6-21)11-18(16,12-20)17(22)23/h3-4,7,16,21H,5-6,8-12H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
• InChIKey: BVLFNHNQRWHIPV-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7815828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.488014
• LogD (pH = 7.4): -1.7598431
• Log P: -1.2607666
• 摩尔折射率: 90.645 cm^3
• 极化性: 34.99628 Å^3
• 极化表面积: 64.01 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: 2.34
• LOG S: -5.59
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5