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

• ChemBase编号: 486297
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(scc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)C(=O)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H26N2O2S/c1-13(20)17-7-15(12-22-17)9-18-8-14-3-4-16(11-18)19(10-14)5-6-21-2/h7,12,14,16H,3-6,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XAXDJGKMURPNPT-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.29

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0978364
• LogD (pH = 7.4): 0.6788951
• Log P: 1.7554017
• 摩尔折射率: 90.8084 cm^3
• 极化性: 35.27377 Å^3
• 极化表面积: 32.78 Å^2