2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 628390
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C13H20N4OS/c14-13(18)7-17-4-10-1-2-12(17)6-16(3-10)5-11-8-19-9-15-11/h8-10,12H,1-7H2,(H2,14,18)/t10-,12+/m0/s1
• InChIKey: ZYECPZSRDHTSRK-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: 2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.606139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3930926
• LogD (pH = 7.4): -0.69837254
• Log P: -0.2568463
• 摩尔折射率: 75.0652 cm^3
• 极化性: 29.340092 Å^3
• 极化表面积: 62.46 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: 1
• Log P: -0.83
• LOG S: -1.85
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4