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

• ChemBase编号: 715776
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(OC)ccc3)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-19(2)26(22,23)21-11-14-8-9-16(13-21)20(10-14)12-15-6-5-7-17(24-3)18(15)25-4/h5-7,14,16H,8-13H2,1-4H3/t14-,16-/m1/s1
• InChIKey: UNNCKIHVANUEDT-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.83564323
• LogD (pH = 7.4): 0.5667947
• Log P: 0.7297367
• 摩尔折射率: 101.8389 cm^3
• 极化性: 40.702003 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4