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

• ChemBase编号: 652577
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COCc3ccccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)COCc1ccccc1
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(23,24)20-10-16-8-9-17(12-20)21(11-16)18(22)14-25-13-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XVECCNFVKRFRNF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761122
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09785065
• LogD (pH = 7.4): 0.09785197
• Log P: 0.097851984
• 摩尔折射率: 99.6371 cm^3
• 极化性: 39.736443 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4