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

• ChemBase编号: 535574
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [C@@]12(CN(C(=O)c3ncc(nc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-12-7-21-15(8-20-12)17(23)22-9-14-10-26-16-5-3-2-4-13(16)6-19(14,11-22)18(24)25/h2-5,7-8,14H,6,9-11H2,1H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: XBGVOAJMJUEFOA-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-methylpyrazine-2-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-(5-methylpyrazine-2-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-[(5-methylpyrazin-2-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: 3.4713378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.416798
• LogD (pH = 7.4): -2.7811277
• Log P: 0.602707
• 摩尔折射率: 92.1628 cm^3
• 极化性: 35.4151 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 2