[(2S,6S)-11-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 706491
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cc(c(cc1)OC)C)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)C)OC)CO
• InChI: InChI=1S/C22H27NO4/c1-15-8-16(4-7-20(15)26-3)10-23-11-19-18-6-5-17(25-2)9-21(18)27-14-22(19,12-23)13-24/h4-9,19,24H,10-14H2,1-3H3/t19-,22-/m1/s1
• InChIKey: DPHNHRFPSPJLOK-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-11-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-(4-methoxy-3-methylbenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45360717
• LogD (pH = 7.4): 1.256717
• Log P: 2.5596328
• 摩尔折射率: 105.2969 cm^3
• 极化性: 40.894947 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5