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

• ChemBase编号: 366038
• 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(Cc3c(cc4c(c3)CCC4)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-24-19-9-16-5-3-4-15(16)8-17(19)12-20-10-14-6-7-18(20)13-21(11-14)25(2,22)23/h8-9,14,18H,3-7,10-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: KURRYIVDQVJJAN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methoxy-2,3-dihydro-1H-inden-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): -0.061060414
• LogD (pH = 7.4): 1.5649314
• Log P: 1.9037957
• 摩尔折射率: 99.6888 cm^3
• 极化性: 39.439617 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3