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

• ChemBase编号: 852660
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)NCc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c25-20(21-8-16-4-2-1-3-5-16)13-24-10-17-6-7-19(24)12-23(9-17)11-18-14-26-15-22-18/h1-5,14-15,17,19H,6-13H2,(H,21,25)/t17-,19+/m0/s1
• InChIKey: XLGOWMVRMDNGHQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-benzyl-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: 15.05924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4979408
• LogD (pH = 7.4): 1.2135633
• Log P: 1.6913029
• 摩尔折射率: 104.5745 cm^3
• 极化性: 40.751682 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6