N-benzyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide

• ChemBase编号: 361174
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N([C@@H]1C[C@H]2N([C@@H](C1)CC2)C)Cc1ccccc1)Cc1nc(sc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)N(C(=O)Cc1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-15-22-17(14-26-15)10-21(25)24(13-16-6-4-3-5-7-16)20-11-18-8-9-19(12-20)23(18)2/h3-7,14,18-20H,8-13H2,1-2H3/t18-,19+,20+
• InChIKey: KVQILJYECNUZIH-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
• IUPAC传统名: N-benzyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
• 别名: N-benzyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5615283
• LogD (pH = 7.4): 0.9742783
• Log P: 2.6957223
• 摩尔折射率: 105.2034 cm^3
• 极化性: 40.984665 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5