[(2S,6S)-4-(dimethyl-1,3-thiazol-2-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 558874
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)nc(c(s1)C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1sc(c(n1)C)C)cccc3
• InChI: InChI=1S/C17H20N2O2S/c1-11-12(2)22-16(18-11)19-7-14-13-5-3-4-6-15(13)21-10-17(14,8-19)9-20/h3-6,14,20H,7-10H2,1-2H3/t14-,17-/m1/s1
• InChIKey: OZUAHRVAWAPZIP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(dimethyl-1,3-thiazol-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(dimethyl-1,3-thiazol-2-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.644037
• LogD (pH = 7.4): 2.6484187
• Log P: 2.648475
• 摩尔折射率: 87.5447 cm^3
• 极化性: 33.17082 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.63
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2