(3aS,6aS)-2-(2-methoxyethyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 445674
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@]12([C@@H](CN(C1)CCc1nc(ccc1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-14-4-3-5-16(19-14)6-7-20-10-15-11-21(8-9-24-2)13-18(15,12-20)17(22)23/h3-5,15H,6-13H2,1-2H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: XNVOLJFUIGZJAR-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5027544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5733256
• LogD (pH = 7.4): -2.8403585
• Log P: -2.4174907
• 摩尔折射率: 91.9256 cm^3
• 极化性: 36.023125 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.14
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7