(3aS,7aR)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 759070
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: [C@@]12([C@H](CN(C1)Cc1cn(nc1)c1cc(F)ccc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1cnn(c1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H23FN4O2/c1-22-6-5-15-11-23(13-19(15,12-22)18(25)26)9-14-8-21-24(10-14)17-4-2-3-16(20)7-17/h2-4,7-8,10,15H,5-6,9,11-13H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: CJWSRAYVZYXDAT-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4762533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0676384
• LogD (pH = 7.4): -1.3752587
• Log P: -0.9786762
• 摩尔折射率: 97.5482 cm^3
• 极化性: 37.591625 Å^3
• 极化表面积: 61.6 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: 2.11
• LOG S: -5.68
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4