(3S,7S)-5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 487837
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: [C@@]12(CN(C(=O)CCc3n[nH]c(=O)cc3)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)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H21N3O5/c24-17-7-5-15(21-22-17)6-8-18(25)23-10-14-11-28-16-4-2-1-3-13(16)9-20(14,12-23)19(26)27/h1-5,7,14H,6,8-12H2,(H,22,24)(H,26,27)/t14-,20+/m0/s1
• InChIKey: IHCKQIPDOKQCCU-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-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-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-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: 4.0140095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0780803
• LogD (pH = 7.4): -2.7333198
• Log P: 0.41796777
• 摩尔折射率: 100.2736 cm^3
• 极化性: 38.09481 Å^3
• 极化表面积: 108.3 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.83
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 4