2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

• ChemBase编号: 778288
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H23N3OS/c1-15(2,3)12-9-20-14(16-12)17-13(19)8-18-7-10-4-5-11(18)6-10/h9-11H,4-8H2,1-3H3,(H,16,17,19)/t10-,11-/m0/s1
• InChIKey: LVFLGISUTHAGOU-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
• 别名: 2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.612553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7939276
• LogD (pH = 7.4): 3.0655622
• Log P: 3.177977
• 摩尔折射率: 81.8778 cm^3
• 极化性: 31.403435 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4