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

• ChemBase编号: 460447
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-19(2)24(22,23)21-12-16-6-7-17(13-21)20(11-16)10-15-5-3-4-14(8-15)9-18/h3-5,8,16-17H,6-7,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: OKVWRKITCBZVMB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-cyanophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3-cyanophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3-cyanobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82643193
• LogD (pH = 7.4): 0.6782711
• Log P: 0.9011754
• 摩尔折射率: 94.6341 cm^3
• 极化性: 37.480164 Å^3
• 极化表面积: 67.65 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.46
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 2