(1R,5R)-3-(3,4-dimethoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 593453
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H24N2O4S/c1-17-9-12-4-5-13(17)11-18(10-12)23(19,20)14-6-7-15(21-2)16(8-14)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: HGLKNAIPEUQVJW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3,4-dimethoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3,4-dimethoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3,4-dimethoxyphenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8580351
• LogD (pH = 7.4): 0.7772614
• Log P: 1.1284919
• 摩尔折射率: 88.8072 cm^3
• 极化性: 35.466663 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3