(1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 491097
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4ccn(c4ccc3)CC)C[C@H](C1)CC2)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-3-20-10-9-18-16(5-4-6-19(18)20)13-21-11-15-7-8-17(21)14-22(12-15)25(2,23)24/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: GZWLHCCYJTYKMY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0241194
• LogD (pH = 7.4): 0.7446193
• Log P: 1.7330275
• 摩尔折射率: 101.0762 cm^3
• 极化性: 41.083923 Å^3
• 极化表面积: 45.55 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.27
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3