[(3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 612702
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(sc(nn1)CCC)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C18H23N3O2S/c1-2-5-16-19-20-17(24-16)21-9-14-10-23-15-7-4-3-6-13(15)8-18(14,11-21)12-22/h3-4,6-7,14,22H,2,5,8-12H2,1H3/t14-,18-/m0/s1
• InChIKey: ZJLWWGLTJBPMIW-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5858665
• LogD (pH = 7.4): 2.585884
• Log P: 2.5858843
• 摩尔折射率: 96.3445 cm^3
• 极化性: 36.08553 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4