(3aS,6aS)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 834087
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1nc(ccc1)C)CN(C2)Cc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C23H27N3O3/c1-3-17-8-4-5-9-18(17)11-25-12-19-13-26(15-23(19,14-25)22(28)29)21(27)20-10-6-7-16(2)24-20/h4-10,19H,3,11-15H2,1-2H3,(H,28,29)/t19-,23-/m0/s1
• InChIKey: GPNFWXXCWROQJV-CVDCTZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2721107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2225551
• LogD (pH = 7.4): -0.22227314
• Log P: -0.22113909
• 摩尔折射率: 110.9168 cm^3
• 极化性: 42.545887 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.37
• LOG S: -4.09
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5