(1S,5R)-N,N-diethyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase编号: 366419
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CC
• InChI: InChI=1S/C20H33N3O2S/c1-3-22(4-2)26(24,25)23-16-19-12-13-20(23)17-21(15-19)14-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-20H,3-4,8,11-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: WPQWERVXIIPVSZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-diethyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-diethyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-N,N-diethyl-3-(3-phenylpropyl)-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): -0.44930342
• LogD (pH = 7.4): 1.2856624
• Log P: 2.491925
• 摩尔折射率: 107.7657 cm^3
• 极化性: 42.938515 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6