1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 645460
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-16(24)21-9-19(15-25-21)13-23-12-18-7-8-20(23)14-22(11-18)10-17-5-3-2-4-6-17/h2-6,9,15,18,20H,7-8,10-14H2,1H3/t18-,20+/m0/s1
• InChIKey: KIHSJOAPRCEIAC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.464109
• LogD (pH = 7.4): 2.1758685
• Log P: 3.5268502
• 摩尔折射率: 104.3775 cm^3
• 极化性: 40.49676 Å^3
• 极化表面积: 23.55 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: 2.6
• LOG S: -3.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5