(1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 419462
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C17H19ClN4OS/c18-16-4-3-14(24-16)11-21-8-12-1-2-13(21)10-22(9-12)17(23)15-7-19-5-6-20-15/h3-7,12-13H,1-2,8-11H2/t12-,13-/m1/s1
• InChIKey: DVXXEZTXINJGJE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5030453
• LogD (pH = 7.4): 1.8904568
• Log P: 2.0463445
• 摩尔折射率: 93.5827 cm^3
• 极化性: 36.39459 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3