(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase编号: 659213
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: S(=O)(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H27N3O2S/c1-19(2)24(22,23)21-12-14-7-8-17(21)13-20(11-14)18-9-15-5-3-4-6-16(15)10-18/h3-6,14,17-18H,7-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: MHTUXOJQQBWDOK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5024045
• LogD (pH = 7.4): 0.23411061
• Log P: 1.433396
• 摩尔折射率: 96.6473 cm^3
• 极化性: 38.446407 Å^3
• 极化表面积: 43.86 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: 1.53
• LOG S: -2.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1