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

• ChemBase编号: 580167
• 分子式: C15H22ClN3OS
• 平均质量: 327.87268
• 单一同位素质量: 327.11721102
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)Cl)N(C)C
• InChI: InChI=1S/C15H22ClN3OS/c1-17(2)15(20)19-8-11-3-4-12(9-19)18(7-11)10-13-5-6-14(16)21-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: XHRORCVTRYGDBA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5668436
• LogD (pH = 7.4): 2.1060739
• Log P: 2.3554714
• 摩尔折射率: 86.0681 cm^3
• 极化性: 33.606117 Å^3
• 极化表面积: 26.79 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: 2.69
• LOG S: -3.89
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2