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

• ChemBase编号: 490356
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cscc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccsc1)cccc3
• InChI: InChI=1S/C17H19NO2S/c19-11-17-10-18(7-13-5-6-21-9-13)8-15(17)14-3-1-2-4-16(14)20-12-17/h1-6,9,15,19H,7-8,10-12H2/t15-,17-/m1/s1
• InChIKey: IRZHOOLRVGRQPG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(thiophen-3-ylmethyl)-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)-4-(thiophen-3-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(3-thienylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.49

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.97803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9130899
• LogD (pH = 7.4): 0.7788631
• Log P: 2.141996
• 摩尔折射率: 84.4351 cm^3
• 极化性: 32.74463 Å^3
• 极化表面积: 32.7 Å^2