(3S,7S)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 504898
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@@]12(CN(C(=O)CCCn3ncnc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C19H22N4O4/c24-17(6-3-7-23-13-20-12-21-23)22-9-15-10-27-16-5-2-1-4-14(16)8-19(15,11-22)18(25)26/h1-2,4-5,12-13,15H,3,6-11H2,(H,25,26)/t15-,19+/m0/s1
• InChIKey: XPNZGLAQBOBFBJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[4-(1,2,4-triazol-1-yl)butanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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: 3.948156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96373904
• LogD (pH = 7.4): -2.5867352
• Log P: 0.48788938
• 摩尔折射率: 108.6174 cm^3
• 极化性: 37.114758 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5