(1S,5R)-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 570929
• 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)Cc1ncccc1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H31N3S/c1-17(2)11-21-8-9-22(26-21)16-25-13-18-6-7-20(25)15-24(12-18)14-19-5-3-4-10-23-19/h3-5,8-10,17-18,20H,6-7,11-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CFNOBTBLCLUIBN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isobutyl-2-thienyl)methyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0731044
• LogD (pH = 7.4): 2.8793015
• Log P: 4.6550193
• 摩尔折射率: 110.0255 cm^3
• 极化性: 43.143883 Å^3
• 极化表面积: 19.37 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: 3.62
• LOG S: -2.68
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6