[(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 860899
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(nns1)C(C)C)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1snnc1C(C)C)ccc(c3)OC
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)18-17(26-21-20-18)8-22-7-15-14-5-4-13(24-3)6-16(14)25-11-19(15,9-22)10-23/h4-6,12,15,23H,7-11H2,1-3H3/t15-,19-/m1/s1
• InChIKey: OYYOEJHRIJPMSJ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-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-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-11-methoxy-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-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06510123
• LogD (pH = 7.4): 1.785397
• Log P: 2.299952
• 摩尔折射率: 101.6675 cm^3
• 极化性: 39.01535 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.06
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5