(3aS,6aS)-2-[(1-ethyl-1H-indol-5-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 577463
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(n(cc3)CC)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-3-22-7-6-15-8-14(4-5-17(15)22)9-21-11-16-10-20(2)12-19(16,13-21)18(23)24/h4-8,16H,3,9-13H2,1-2H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: QCLJTGXQHHFZDC-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(1-ethyl-1H-indol-5-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(1-ethylindol-5-yl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-ethyl-1H-indol-5-yl)methyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8254693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.18582
• LogD (pH = 7.4): -1.4483275
• Log P: -0.92165244
• 摩尔折射率: 95.0021 cm^3
• 极化性: 37.819347 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.83
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4