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

• ChemBase编号: 697021
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)nc(sc1)C
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H20N2O3S/c1-12-19-15(9-24-12)17(22)20-7-14-8-23-16-5-3-2-4-13(16)6-18(14,10-20)11-21/h2-5,9,14,21H,6-8,10-11H2,1H3/t14-,18-/m0/s1
• InChIKey: RDJSFZYALRKYOH-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(2-methyl-1,3-thiazole-4-carbonyl)-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-(2-methyl-1,3-thiazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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: 15.044776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2160724
• LogD (pH = 7.4): 1.2160754
• Log P: 1.2160754
• 摩尔折射率: 91.5917 cm^3
• 极化性: 35.07297 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2