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

• ChemBase编号: 650758
• 分子式: C15H25N3O2S2
• 平均质量: 343.5079
• 单一同位素质量: 343.13881906
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(ccs3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccsc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H25N3O2S2/c1-12-6-7-21-15(12)11-17-8-13-4-5-14(17)10-18(9-13)22(19,20)16(2)3/h6-7,13-14H,4-5,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: CXASFERKXXAECC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methyl-2-thienyl)methyl]-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): -1.0727725
• LogD (pH = 7.4): 0.6983012
• Log P: 1.4713819
• 摩尔折射率: 90.8436 cm^3
• 极化性: 36.079002 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: 0.88
• LOG S: -1.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2