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

• ChemBase编号: 662169
• 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)CCc3c([nH]nc3C)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)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N3O4/c1-13-17(14(2)23-22-13)7-8-19(25)24-10-16-11-28-18-6-4-3-5-15(18)9-21(16,12-24)20(26)27/h3-6,16H,7-12H2,1-2H3,(H,22,23)(H,26,27)/t16-,21+/m0/s1
• InChIKey: JUQOVEFMQLDNIG-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-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-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-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: 3.920835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15779695
• LogD (pH = 7.4): -1.6970389
• Log P: 1.0503914
• 摩尔折射率: 104.3381 cm^3
• 极化性: 39.642628 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4