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

• ChemBase编号: 827059
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(N(C)C)ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-18(2)14-6-4-5-12(7-14)15(21)20-9-13-8-19(3)10-17(13,11-20)16(22)23/h4-7,13H,8-11H2,1-3H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: VUEZHXGVCQGVNR-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5154538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1172931
• LogD (pH = 7.4): -2.098384
• Log P: -2.0965025
• 摩尔折射率: 89.028 cm^3
• 极化性: 33.316883 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.96
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3