(3S,7S)-5-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 433286
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12(CN(C(=O)c3c(nn(c3C)CC)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-4-24-14(3)18(13(2)22-24)19(25)23-10-16-11-28-17-8-6-5-7-15(17)9-21(16,12-23)20(26)27/h5-8,16H,4,9-12H2,1-3H3,(H,26,27)/t16-,21+/m0/s1
• InChIKey: ISKPJVFMXGXSKY-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-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-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-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: 3.8678427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030128926
• LogD (pH = 7.4): -1.6082857
• Log P: 1.4463332
• 摩尔折射率: 115.6503 cm^3
• 极化性: 39.361706 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: 2.18
• LOG S: -3.86
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3