[(2S,6S)-4-(2-propyl-1,3-thiazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 348717
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H22N2O3S/c1-2-5-17-20-15(9-25-17)18(23)21-8-14-13-6-3-4-7-16(13)24-12-19(14,10-21)11-22/h3-4,6-7,9,14,22H,2,5,8,10-12H2,1H3/t14-,19-/m1/s1
• InChIKey: OJYDKRNSBBOUQJ-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-propyl-1,3-thiazole-4-carbonyl)-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-(2-propyl-1,3-thiazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0309598
• LogD (pH = 7.4): 2.030962
• Log P: 2.030962
• 摩尔折射率: 96.1634 cm^3
• 极化性: 36.906322 Å^3
• 极化表面积: 62.66 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: 1.65
• LOG S: -3.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4