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

• ChemBase编号: 826505
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(sc1)CC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C17H26N2O2S/c1-3-16-8-14(12-22-16)17(20)19-10-13-4-5-15(11-19)18(9-13)6-7-21-2/h8,12-13,15H,3-7,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: PWRBARAPGVILHQ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-ethylthiophene-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-ethylthiophene-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-ethyl-3-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): -0.07023207
• LogD (pH = 7.4): 1.7028266
• Log P: 2.5123398
• 摩尔折射率: 90.5309 cm^3
• 极化性: 34.612774 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: 2.0
• LOG S: -3.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5