(1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 833704
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3=Cc4c(OC3)c(OC)ccc4)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-24-18-5-3-4-16-8-15(13-25-19(16)18)10-20-9-14-6-7-17(20)12-21(11-14)26(2,22)23/h3-5,8,14,17H,6-7,9-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ROTQBOXHCHYJLQ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(methylsulfonyl)-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): -0.90540457
• LogD (pH = 7.4): 0.60355735
• Log P: 0.8295218
• 摩尔折射率: 101.3848 cm^3
• 极化性: 40.118702 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: 2.86
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3