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

• ChemBase编号: 346219
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ccnc(c1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-6-13(4-5-17-11)19-7-12-8-20(15(23)18(2)3)10-16(12,9-19)14(21)22/h4-6,12H,7-10H2,1-3H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: YAVXVVLMNXEJDX-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.149021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0752344
• LogD (pH = 7.4): -2.0967498
• Log P: -2.0910366
• 摩尔折射率: 85.3321 cm^3
• 极化性: 32.20529 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.12
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2