(1R,5R)-3-methanesulfonyl-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539607
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3[nH]c4c(c3C)cc(cc4)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-17-8-16(25-2)6-7-18(17)20-19(13)12-21-9-14-4-5-15(21)11-22(10-14)26(3,23)24/h6-8,14-15,20H,4-5,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WLSCGGUYMRIKMQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 17.04248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72233045
• LogD (pH = 7.4): 0.9735848
• Log P: 1.4282947
• 摩尔折射率: 102.8128 cm^3
• 极化性: 41.757095 Å^3
• 极化表面积: 65.64 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.92
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3