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

• ChemBase编号: 680042
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: [C@]12(CN(C(=O)c3cc(c4c(n(nc4)C)C)on3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1noc(c1)c1cnn(c1C)C)C(=O)O
• InChI: InChI=1S/C18H23N5O4/c1-11-13(7-19-22(11)3)15-6-14(20-27-15)16(24)23-8-12-4-5-21(2)9-18(12,10-23)17(25)26/h6-7,12H,4-5,8-10H2,1-3H3,(H,25,26)/t12-,18-/m0/s1
• InChIKey: RLFMXEYQUSRVQH-SGTLLEGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.461298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8560085
• LogD (pH = 7.4): -2.85988
• Log P: -2.8539488
• 摩尔折射率: 109.436 cm^3
• 极化性: 37.671043 Å^3
• 极化表面积: 104.7 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: 7
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.38
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 3