(1R,5R)-6-(5-chlorothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 451145
• 分子式: C14H20ClN3O3S2
• 平均质量: 377.9099
• 单一同位素质量: 377.0634612
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc(cc3)Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20ClN3O3S2/c1-16(2)23(20,21)17-7-10-3-4-11(9-17)18(8-10)14(19)12-5-6-13(15)22-12/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: LHPSFULKKNAHGD-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0845956
• LogD (pH = 7.4): 1.0845969
• Log P: 1.0845969
• 摩尔折射率: 90.0962 cm^3
• 极化性: 35.869644 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1