(3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 516222
• 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(C1)C(=O)NCc1ccc(cc1)OC)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-20-9-14-10-21(12-18(14,11-20)16(22)23)17(24)19-8-13-4-6-15(25-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,19,24)(H,22,23)/t14-,18-/m1/s1
• InChIKey: ZOSVVNQAVWZHOY-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-ethyl-5-{[(4-methoxybenzyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.27638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.244884
• LogD (pH = 7.4): -2.244977
• Log P: -2.243478
• 摩尔折射率: 93.3267 cm^3
• 极化性: 36.060482 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5