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

• ChemBase编号: 560361
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H31N3S/c1-23(2)11-20-10-22(26-17-20)16-25-14-19-8-9-21(25)15-24(13-19)12-18-6-4-3-5-7-18/h3-7,10,17,19,21H,8-9,11-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: NPHVVKBNCXHOCM-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5284243
• LogD (pH = 7.4): 1.3158729
• Log P: 3.9105995
• 摩尔折射率: 112.5174 cm^3
• 极化性: 43.821888 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.46
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6