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

• ChemBase编号: 817547
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12(CN(c3ncc(C(=O)NCC)cc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H23N3O4/c1-2-22-19(25)15-7-8-18(23-10-15)24-11-16-12-28-17-6-4-3-5-14(17)9-21(16,13-24)20(26)27/h3-8,10,16H,2,9,11-13H2,1H3,(H,22,25)(H,26,27)/t16-,21+/m0/s1
• InChIKey: LEDHTRJKOMJOBQ-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[5-(ethylcarbamoyl)pyridin-2-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-(ethylcarbamoyl)pyridin-2-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-[(ethylamino)carbonyl]pyridin-2-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: 3.6302938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3313606
• LogD (pH = 7.4): -1.1331681
• Log P: 0.90305924
• 摩尔折射率: 104.6942 cm^3
• 极化性: 39.33276 Å^3
• 极化表面积: 91.76 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: 2.7
• LOG S: -4.29
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4