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

• ChemBase编号: 527510
• 分子式: C13H19ClN2S
• 平均质量: 270.82136
• 单一同位素质量: 270.0957473
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(cc1)Cl
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C13H19ClN2S/c1-15-6-10-2-3-11(8-15)16(7-10)9-12-4-5-13(14)17-12/h4-5,10-11H,2-3,6-9H2,1H3/t10-,11+/m0/s1
• InChIKey: WMDBKUNHYZMLRV-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.91947186
• LogD (pH = 7.4): 0.90300196
• Log P: 3.0147703
• 摩尔折射率: 73.3268 cm^3
• 极化性: 29.068914 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.23
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2