(1R,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 710000
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(s1)CC
• InChI: InChI=1S/C17H26N2O2S/c1-3-15-6-7-16(22-15)17(20)19-11-13-4-5-14(12-19)18(10-13)8-9-21-2/h6-7,13-14H,3-5,8-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: YXDKKWOQOAPIML-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-ethylthiophene-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-ethyl-2-thienyl)carbonyl]-6-(2-methoxyethyl)-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): 0.3374418
• LogD (pH = 7.4): 2.0750968
• Log P: 2.6447792
• 摩尔折射率: 90.315 cm^3
• 极化性: 34.618217 Å^3
• 极化表面积: 32.78 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: 2.2
• LOG S: -3.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5