(3aS,7aR)-5-methyl-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 540997
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: [C@]12(CN(C(=O)c3nnn(c3)c3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nnn(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-21-8-7-13-9-22(12-18(13,11-21)17(25)26)16(24)15-10-23(20-19-15)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: UVDMRWZKIKOJJE-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(1-phenyl-1,2,3-triazole-4-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.853741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7093273
• LogD (pH = 7.4): -1.7155414
• Log P: -1.7089669
• 摩尔折射率: 95.6459 cm^3
• 极化性: 36.557007 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3