(1R,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 864794
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1c(cc(cc1)C)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C18H28N2O4S/c1-14-4-7-18(17(10-14)24-3)25(21,22)20-12-15-5-6-16(13-20)19(11-15)8-9-23-2/h4,7,10,15-16H,5-6,8-9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: RPCPHKANLQYEML-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(2-methoxy-4-methylphenyl)sulfonyl]-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): -0.15228403
• LogD (pH = 7.4): 1.4463911
• Log P: 1.752609
• 摩尔折射率: 98.4287 cm^3
• 极化性: 39.080505 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5