(1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 842876
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N3OS/c1-2-3-20-10-18(15-26-20)21(25)24-13-17-4-5-19(24)14-23(12-17)11-16-6-8-22-9-7-16/h6-10,15,17,19H,2-5,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: YLPGKIWKEGOYRA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propylthiophene-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-3-thienyl)carbonyl]-3-(4-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): 1.0788169
• LogD (pH = 7.4): 2.8399985
• Log P: 3.5106847
• 摩尔折射率: 106.5441 cm^3
• 极化性: 40.75883 Å^3
• 极化表面积: 36.44 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: 2.78
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5