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

• ChemBase编号: 353650
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(cc3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H29N3O3S/c1-4-5-16-8-9-17(23-16)13-19-10-14-6-7-15(19)12-20(11-14)24(21,22)18(2)3/h8-9,14-15H,4-7,10-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: IOGQNTNQJLGBLP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-propyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.0
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.54756147
• LogD (pH = 7.4): 1.0082963
• Log P: 1.2719783
• 摩尔折射率: 95.5781 cm^3
• 极化性: 37.975124 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4