[(2S,6S)-11-methoxy-4-[(5-methylthiophen-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 363095
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1sc(cc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(s1)C)ccc(c3)OC
• InChI: InChI=1S/C19H23NO3S/c1-13-3-5-15(24-13)8-20-9-17-16-6-4-14(22-2)7-18(16)23-12-19(17,10-20)11-21/h3-7,17,21H,8-12H2,1-2H3/t17-,19-/m1/s1
• InChIKey: LMOMSHDAXPYZOG-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[(5-methylthiophen-2-yl)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-[(5-methylthiophen-2-yl)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-[(5-methyl-2-thienyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4608493
• LogD (pH = 7.4): 1.110379
• Log P: 2.762625
• 摩尔折射率: 95.7387 cm^3
• 极化性: 37.03143 Å^3
• 极化表面积: 41.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.03
• 极化表面积: 41.93 Å^2