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

• ChemBase编号: 721767
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: [C@@]12(CN(C(=O)c3ccncc3)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)c1ccncc1
• InChI: InChI=1S/C19H18N2O4/c22-17(13-5-7-20-8-6-13)21-10-15-11-25-16-4-2-1-3-14(16)9-19(15,12-21)18(23)24/h1-8,15H,9-12H2,(H,23,24)/t15-,19+/m0/s1
• InChIKey: NOURUDKWQVQNKL-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(pyridine-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-(pyridine-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-isonicotinoyl-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: 3.0638022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47763807
• LogD (pH = 7.4): -1.9921681
• Log P: 0.7114719
• 摩尔折射率: 90.1002 cm^3
• 极化性: 34.510406 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.61
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2