(3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 821630
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-11(21)13-4-15(18(3)5-13)8-19-6-14-7-20(12(2)22)10-17(14,9-19)16(23)24/h4-5,14H,6-10H2,1-3H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: LJHHXXRZRHRVJW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1315567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.539635
• LogD (pH = 7.4): -3.6255333
• Log P: -3.5413468
• 摩尔折射率: 88.4773 cm^3
• 极化性: 33.798927 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.54
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4