(3S,7S)-5-[2-(4,5-dimethyl-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: 667759
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12(CN(C(=O)Cn3c(c(nc3)C)C)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)Cn1cnc(c1C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-14(2)23(12-21-13)9-18(24)22-8-16-10-27-17-6-4-3-5-15(17)7-20(16,11-22)19(25)26/h3-6,12,16H,7-11H2,1-2H3,(H,25,26)/t16-,20+/m0/s1
• InChIKey: MFZOTOGEMFIOQO-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(4,5-dimethyl-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-(4,5-dimethylimidazol-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-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-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: 3.9481204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5055356
• LogD (pH = 7.4): -0.99536824
• Log P: -0.5348353
• 摩尔折射率: 98.6782 cm^3
• 极化性: 37.819744 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: 2.29
• LOG S: -3.85
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3