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

• ChemBase编号: 666388
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CC(NC(C1)(C)C)(C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CC(C)(C)NC(C1)(C)C)ccc(c3)OC
• InChI: InChI=1S/C22H34N2O3/c1-20(2)9-15(10-21(3,4)23-20)24-11-18-17-7-6-16(26-5)8-19(17)27-14-22(18,12-24)13-25/h6-8,15,18,23,25H,9-14H2,1-5H3/t18-,22-/m1/s1
• InChIKey: FXHTVZSSIMXOGI-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(2,2,6,6-tetramethylpiperidin-4-yl)-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-(2,2,6,6-tetramethylpiperidin-4-yl)-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-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8102326
• LogD (pH = 7.4): -2.991481
• Log P: 1.5174712
• 摩尔折射率: 107.4503 cm^3
• 极化性: 42.552692 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 3.4
• LOG S: -3.83
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3