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

• ChemBase编号: 460514
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@@]12(CN(C(=O)Cn3cncc3)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)Cn1ccnc1
• InChI: InChI=1S/C18H19N3O4/c22-16(9-20-6-5-19-12-20)21-8-14-10-25-15-4-2-1-3-13(15)7-18(14,11-21)17(23)24/h1-6,12,14H,7-11H2,(H,23,24)/t14-,18+/m0/s1
• InChIKey: LGQBZAWXSBUIDA-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(1H-imidazol-1-yl)acetyl]-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-[2-(imidazol-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(1H-imidazol-1-ylacetyl)-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: 3.9239192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38664687
• LogD (pH = 7.4): -1.1291572
• Log P: -0.3546664
• 摩尔折射率: 88.937 cm^3
• 极化性: 34.30345 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3