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

• ChemBase编号: 778642
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOc1ccccc1)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-14-16-9-10-17(15-21)20(13-16)11-6-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QZLFONFLFSPNNX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(3-phenoxypropyl)-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): -1.297373
• LogD (pH = 7.4): 0.44338608
• Log P: 1.0246154
• 摩尔折射率: 99.7175 cm^3
• 极化性: 40.013203 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5