5-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 527672
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)(C)C)C
• InChI: InChI=1S/C18H23N3O5/c1-16(2)17(3)5-6-18(16,15(25)26-17)14(24)20-7-4-8-21-11(10-20)9-12(19-21)13(22)23/h9H,4-8,10H2,1-3H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: QNYXHTCQCQXYKQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1714331
• LogD (pH = 7.4): -2.3122838
• Log P: 1.1392095
• 摩尔折射率: 101.938 cm^3
• 极化性: 35.174843 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2