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

• ChemBase编号: 508123
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)C(C)C)cccc3
• InChI: InChI=1S/C22H25NO3/c1-15(2)16-7-9-17(10-8-16)21(25)23-11-19-18-5-3-4-6-20(18)26-14-22(19,12-23)13-24/h3-10,15,19,24H,11-14H2,1-2H3/t19-,22-/m1/s1
• InChIKey: DRPJGXQLZHMUPA-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9631586
• LogD (pH = 7.4): 2.9631588
• Log P: 2.9631588
• 摩尔折射率: 101.8492 cm^3
• 极化性: 39.084385 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3