(1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 421413
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H17ClN4O2S/c18-15-4-3-14(25-15)17(24)22-9-11-1-2-12(22)10-21(8-11)16(23)13-7-19-5-6-20-13/h3-7,11-12H,1-2,8-10H2/t11-,12+/m0/s1
• InChIKey: XGBOYBZZLRJWPW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-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): 1.4029399
• LogD (pH = 7.4): 1.4029403
• Log P: 1.4029403
• 摩尔折射率: 93.9118 cm^3
• 极化性: 35.962368 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2