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

• ChemBase编号: 416435
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCOc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-19(2)17(24)21-11-14-10-20(12-18(14,13-21)16(22)23)8-9-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: BWOBMVZCVKTILG-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2203407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.299944
• LogD (pH = 7.4): -2.3041763
• Log P: -2.298823
• 摩尔折射率: 92.9512 cm^3
• 极化性: 36.065063 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: 1.88
• LOG S: -3.34
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5