(1R,5R)-N,N-dimethyl-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 739401
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(OCC=C)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4S/c1-4-10-26-18-7-5-6-16(11-18)19(23)22-13-15-8-9-17(22)14-21(12-15)27(24,25)20(2)3/h4-7,11,15,17H,1,8-10,12-14H2,2-3H3/t15-,17+/m0/s1
• InChIKey: KVDNWDKREUBDIU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[3-(allyloxy)benzoyl]-N,N-dimethyl-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): 0.9752519
• LogD (pH = 7.4): 0.9752534
• Log P: 0.9752534
• 摩尔折射率: 104.8675 cm^3
• 极化性: 41.101173 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: 0.74
• LOG S: -2.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4