[(2S,6S)-4-(2-methylfuran-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 663577
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: N1(C(=O)c2c(occ2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccoc1C)cccc3
• InChI: InChI=1S/C18H19NO4/c1-12-13(6-7-22-12)17(21)19-8-15-14-4-2-3-5-16(14)23-11-18(15,9-19)10-20/h2-7,15,20H,8-11H2,1H3/t15-,18-/m1/s1
• InChIKey: DHMJRPSUEYRTFE-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-methylfuran-3-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-(2-methylfuran-3-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-(2-methyl-3-furoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0579565
• LogD (pH = 7.4): 1.0579565
• Log P: 1.0579565
• 摩尔折射率: 85.3215 cm^3
• 极化性: 32.30272 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.977186

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2