1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 735659
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(OC)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-24-17-6-4-3-5-15(17)8-10-18(21)20-12-14-7-9-16(20)13-19(11-14)25(2,22)23/h3-6,14,16H,7-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: WAGXOSUYAQVNBZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (1R*,5R*)-6-[3-(2-methoxyphenyl)propanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6774396
• LogD (pH = 7.4): 0.67743987
• Log P: 0.6774399
• 摩尔折射率: 95.7891 cm^3
• 极化性: 38.19445 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4