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

• ChemBase编号: 775433
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nnc(s1)C(C)C)cccc3
• InChI: InChI=1S/C17H21N3O2S/c1-11(2)15-18-19-16(23-15)20-7-13-12-5-3-4-6-14(12)22-10-17(13,8-20)9-21/h3-6,11,13,21H,7-10H2,1-2H3/t13-,17-/m1/s1
• InChIKey: KTCXIHISUMAYBU-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3540688
• LogD (pH = 7.4): 2.3540838
• Log P: 2.354084
• 摩尔折射率: 91.6618 cm^3
• 极化性: 34.248585 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.37
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3