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

• ChemBase编号: 465071
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCOc1ccccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCOc1ccccc1)ccc(c3)OC
• InChI: InChI=1S/C21H25NO4/c1-24-17-7-8-18-19-12-22(9-10-25-16-5-3-2-4-6-16)13-21(19,14-23)15-26-20(18)11-17/h2-8,11,19,23H,9-10,12-15H2,1H3/t19-,21-/m1/s1
• InChIKey: FJKMXJMQDRNIRG-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6407188
• LogD (pH = 7.4): 1.1273441
• Log P: 2.1234593
• 摩尔折射率: 99.7321 cm^3
• 极化性: 39.13439 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6