2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 440725
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: n1c(scc1CN(C(=O)CN1[C@@H]2C[C@H](C1)CC2)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H21N3OS2/c1-19(16(21)10-20-8-12-4-5-14(20)7-12)9-13-11-23-17(18-13)15-3-2-6-22-15/h2-3,6,11-12,14H,4-5,7-10H2,1H3/t12-,14+/m1/s1
• InChIKey: QQPSCFBQPNTHBL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.025454603
• LogD (pH = 7.4): 1.7299045
• Log P: 2.3767915
• 摩尔折射率: 103.5308 cm^3
• 极化性: 36.752525 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: 2.49
• LOG S: -3.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5