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

• ChemBase编号: 348342
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C18H29N3O2S/c1-19(2)24(22,23)21-14-17-10-11-18(21)15-20(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: GRGMLFSPDQHQLO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-N,N-dimethyl-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): -1.1629196
• LogD (pH = 7.4): 0.57204646
• Log P: 1.7783091
• 摩尔折射率: 98.2685 cm^3
• 极化性: 39.25438 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: 1.76
• LOG S: -2.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4