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

• ChemBase编号: 504916
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: [C@@]12(CN(C[C@H]1COc1c(C2)cccc1)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: Cc1nccc(c1)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-8-16(6-7-20-13)21-10-15-11-24-17-5-3-2-4-14(17)9-19(15,12-21)18(22)23/h2-8,15H,9-12H2,1H3,(H,22,23)/t15-,19+/m0/s1
• InChIKey: KUJQIOCATDVBIF-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-methylpyridin-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-(2-methylpyridin-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-(2-methylpyridin-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: 4.0297103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5738169
• LogD (pH = 7.4): 0.5551738
• Log P: 0.5608258
• 摩尔折射率: 90.2485 cm^3
• 极化性: 34.548492 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2