[(2S,6S)-4-(1H-pyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 853829
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1[nH]ccc1)cccc3
• InChI: InChI=1S/C17H18N2O3/c20-10-17-9-19(16(21)14-5-3-7-18-14)8-13(17)12-4-1-2-6-15(12)22-11-17/h1-7,13,18,20H,8-11H2/t13-,17-/m1/s1
• InChIKey: SEQWWNBFFUOPEP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1H-pyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(1H-pyrrole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.733378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7180348
• LogD (pH = 7.4): 0.7180347
• Log P: 0.7180349
• 摩尔折射率: 82.2947 cm^3
• 极化性: 31.364227 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.58
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2