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

• ChemBase编号: 836912
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@@]12(CN(C(=O)c3[nH]c(cc3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-2-15-7-8-16(21-15)18(23)22-10-14-11-26-17-6-4-3-5-13(17)9-20(14,12-22)19(24)25/h3-8,14,21H,2,9-12H2,1H3,(H,24,25)/t14-,20+/m0/s1
• InChIKey: CVBNODWGUHWCKH-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-ethyl-1H-pyrrole-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-ethyl-1H-pyrrole-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-ethyl-1H-pyrrol-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: 3.9983556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7317357
• LogD (pH = 7.4): -0.9172146
• Log P: 2.2428002
• 摩尔折射率: 96.5671 cm^3
• 极化性: 36.719204 Å^3
• 极化表面积: 82.63 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3