[(2S,6S)-11-methoxy-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: 371570
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nnc(s1)C(C)C)ccc(c3)OC
• InChI: InChI=1S/C18H23N3O3S/c1-11(2)16-19-20-17(25-16)21-7-14-13-5-4-12(23-3)6-15(13)24-10-18(14,8-21)9-22/h4-6,11,14,22H,7-10H2,1-3H3/t14-,18-/m1/s1
• InChIKey: RBGDTZDNDVCMOR-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1963975
• LogD (pH = 7.4): 2.1964126
• Log P: 2.1964128
• 摩尔折射率: 98.125 cm^3
• 极化性: 36.78842 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4