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

• ChemBase编号: 863061
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@]12(CN(C(=O)Cn3ccc(=O)cc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c23-16-5-7-21(8-6-16)11-18(24)22-10-15-12-27-17-4-2-1-3-14(17)9-20(15,13-22)19(25)26/h1-8,15H,9-13H2,(H,25,26)/t15-,20+/m0/s1
• InChIKey: CWHDQIKFFAKKTI-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-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-(4-oxopyridin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(4-oxopyridin-1(4H)-yl)acetyl]-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: 4.147513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34369436
• LogD (pH = 7.4): -2.0436878
• Log P: 1.0247855
• 摩尔折射率: 97.9386 cm^3
• 极化性: 37.100456 Å^3
• 极化表面积: 87.15 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: 1.35
• LOG S: -3.04
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 3