(3aR,6aS)-5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 756591
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(c4c(c3)cc(cc4)OC)C)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-20-13-4-3-11(26-2)5-10(13)6-14(20)16(23)21-7-12-15(22)19-8-18(12,9-21)17(24)25/h3-6,12H,7-9H2,1-2H3,(H,19,22)(H,24,25)/t12-,18+/m0/s1
• InChIKey: FGAYXWYDGMOSCJ-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(5-methoxy-1-methylindole-2-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.903883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8722944
• LogD (pH = 7.4): -3.4819212
• Log P: -0.27033877
• 摩尔折射率: 91.6998 cm^3
• 极化性: 35.8578 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.94
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3