2-(propylsulfanyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 558522
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CSCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C18H25N3O2S/c1-2-9-24-13-17(22)21-11-14-3-4-16(21)12-20(10-14)18(23)15-5-7-19-8-6-15/h5-8,14,16H,2-4,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: ZVKLEZUVNQFUEB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(propylthio)acetyl]-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): 1.083943
• LogD (pH = 7.4): 1.0867568
• Log P: 1.086793
• 摩尔折射率: 96.7176 cm^3
• 极化性: 37.185776 Å^3
• 极化表面积: 53.51 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: 0.99
• LOG S: -2.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5