(1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol

• ChemBase编号: 591668
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)cccc3
• InChI: InChI=1S/C19H25NO4/c21-11-19-10-20(18(23)13-5-7-14(22)8-6-13)9-16(19)15-3-1-2-4-17(15)24-12-19/h1-4,13-14,16,21-22H,5-12H2/t13-,14+,16-,19-/m1/s1
• InChIKey: UGEYYYXWRPJKDH-QHHYFVSCSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59075654
• LogD (pH = 7.4): 0.59075886
• Log P: 0.5907589
• 摩尔折射率: 89.8596 cm^3
• 极化性: 35.219406 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.77
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2