(3S,7S)-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 629129
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n2c(nn1)cccc2)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12Cc3ccccc3OC[C@@H]2CN(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H18N4O3/c24-17(25)19-9-13-5-1-2-6-15(13)26-11-14(19)10-22(12-19)18-21-20-16-7-3-4-8-23(16)18/h1-8,14H,9-12H2,(H,24,25)/t14-,19+/m0/s1
• InChIKey: NSORIJVKCKZKQJ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[1,2,4]triazolo[4,3-a]pyridin-3-yl-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9387248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19613907
• LogD (pH = 7.4): -1.3921456
• Log P: 1.4786359
• 摩尔折射率: 97.3818 cm^3
• 极化性: 35.782375 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.42
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2