4-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}quinolin-2-ol

• ChemBase编号: 483628
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-7-18(22)19-17-6-5-15(8-16(12)17)25(23,24)21-10-13-3-4-14(11-21)20(2)9-13/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: VWUYBXPTIWFIOH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}quinolin-2-ol
• IUPAC传统名: 4-methyl-6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]quinolin-2-ol
• 别名: 4-methyl-6-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2-quinolinol

理论计算性质

JChem

• Acid pKa: 11.203554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40368447
• LogD (pH = 7.4): 2.045446
• Log P: 2.4058027
• 摩尔折射率: 97.1377 cm^3
• 极化性: 39.382896 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.18
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1