6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 834188
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(NCCC4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C18H25N3O3S/c1-25(23,24)20-10-13-4-6-16(12-20)21(11-13)18(22)15-5-7-17-14(9-15)3-2-8-19-17/h5,7,9,13,16,19H,2-4,6,8,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: UBTGDKJCCYWDFX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydroquinoline
• 别名: 6-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35760924
• LogD (pH = 7.4): 0.36748505
• Log P: 0.36761242
• 摩尔折射率: 98.7779 cm^3
• 极化性: 37.638012 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1