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

• ChemBase编号: 510323
• 分子式: C14H22ClN3O2S2
• 平均质量: 363.92638
• 单一同位素质量: 363.08419664
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22ClN3O2S2/c1-16(2)22(19,20)18-8-11-3-4-12(9-18)17(7-11)10-13-5-6-14(15)21-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: STJOFKNBWSGMFB-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-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-chloro-2-thienyl)methyl]-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): 0.39050418
• LogD (pH = 7.4): 1.6266153
• Log P: 1.7280012
• 摩尔折射率: 89.7671 cm^3
• 极化性: 36.291813 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2