(1R,3S,5S)-8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 740373
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c(nc(s1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C20H24N2O3S/c1-12-18(26-20(21-12)25-3)19(23)22-15-6-7-16(22)11-14(10-15)13-4-8-17(24-2)9-5-13/h4-5,8-9,14-16H,6-7,10-11H2,1-3H3/t14-,15+,16-
• InChIKey: HRNLHZKYQQSIDA-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.359269
• LogD (pH = 7.4): 3.359269
• Log P: 3.359269
• 摩尔折射率: 100.5805 cm^3
• 极化性: 38.813587 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4