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

• ChemBase编号: 647373
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCOc1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1cccc(c1C)C)C(=O)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-6-5-7-17(15(14)2)27-9-8-22-10-16-11-23(19(26)21(3)4)13-20(16,12-22)18(24)25/h5-7,16H,8-13H2,1-4H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: ZJLSSBBNNIPRIN-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1780064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.273042
• LogD (pH = 7.4): -1.2774019
• Log P: -1.2720392
• 摩尔折射率: 103.0336 cm^3
• 极化性: 39.585587 Å^3
• 极化表面积: 73.32 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: 2.8
• LOG S: -4.33
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5