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

• ChemBase编号: 741635
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)N(Cc1ccccc1)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H29N3O2S/c1-3-11-20-13-17-9-10-18(20)15-21(14-17)24(22,23)19(2)12-16-7-5-4-6-8-16/h4-8,17-18H,3,9-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IETNZDZPKLBRJS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N-benzyl-N-methyl-6-propyl-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): -0.71370095
• LogD (pH = 7.4): 1.0604343
• Log P: 1.9244095
• 摩尔折射率: 98.1851 cm^3
• 极化性: 39.327797 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4