(1R,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 559851
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-19(2)9-16-8-14(5-7-18(16)24-19)10-20-11-15-4-6-17(20)13-21(12-15)25(3,22)23/h5,7-8,15,17H,4,6,9-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: VZZBTCYLGPLPKI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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): -0.45318127
• LogD (pH = 7.4): 1.2210553
• Log P: 1.6331503
• 摩尔折射率: 99.1742 cm^3
• 极化性: 39.515804 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2