(3aR,6aS)-2-ethyl-1-oxo-5-[(2-phenylethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 480960
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-2-20-11-18(16(23)24)12-21(10-14(18)15(20)22)17(25)19-9-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,25)(H,23,24)/t14-,18+/m0/s1
• InChIKey: PEUMOFHAYDMLNG-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.100343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1389503
• LogD (pH = 7.4): -2.8242574
• Log P: 0.27446777
• 摩尔折射率: 91.2917 cm^3
• 极化性: 35.09005 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5