[(2S,6S)-4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 442023
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)CO)cccc3
• InChI: InChI=1S/C21H21N3O4/c25-9-19-22-16-6-5-13(7-17(16)23-19)20(27)24-8-15-14-3-1-2-4-18(14)28-12-21(15,10-24)11-26/h1-7,15,25-26H,8-12H2,(H,22,23)/t15-,21-/m1/s1
• InChIKey: AYEWAMOWXZEXOF-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-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-(hydroxymethyl)-1H-1,3-benzodiazole-5-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-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.693128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29872474
• LogD (pH = 7.4): 0.30988374
• Log P: 0.31022453
• 摩尔折射率: 102.7118 cm^3
• 极化性: 40.42008 Å^3
• 极化表面积: 98.68 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: 3
• Log P: 0.16
• LOG S: -3.41
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 3