(3S,7S)-5-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 591086
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12(CN(c3c(c(nc(n3)C)C)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O3/c1-4-17-13(2)22-14(3)23-19(17)24-10-16-11-27-18-8-6-5-7-15(18)9-21(16,12-24)20(25)26/h5-8,16H,4,9-12H2,1-3H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: MHRMMQLTKYKSJR-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-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-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-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: 3.9912822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3254098
• LogD (pH = 7.4): 0.7296326
• Log P: 1.3361902
• 摩尔折射率: 103.6498 cm^3
• 极化性: 39.033775 Å^3
• 极化表面积: 75.55 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: 3.49
• LOG S: -4.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3