(1R,3S,5S)-8-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 404527
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H21N3O4S/c1-11-21-16-8-15(4-5-18(16)28-11)26-10-19-22-17(9-27-19)20(25)23-12-2-3-13(23)7-14(24)6-12/h4-5,8-9,12-14,24H,2-3,6-7,10H2,1H3/t12-,13+,14+
• InChIKey: RFPOZNVJNYBBMU-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3424612
• LogD (pH = 7.4): 1.3455901
• Log P: 1.3456302
• 摩尔折射率: 101.7871 cm^3
• 极化性: 40.408096 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.25
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4