(1S,4R)-1-({[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 861860
• 分子式: C25H30N2O5S
• 平均质量: 470.5811
• 单一同位素质量: 470.18754307
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)c1cccnc1
• InChI: InChI=1S/C25H30N2O5S/c1-24(2)20-6-7-25(24,22(28)13-20)16-33(29,30)27-9-10-32-23-19(15-27)11-18(12-21(23)31-3)17-5-4-8-26-14-17/h4-5,8,11-12,14,20H,6-7,9-10,13,15-16H2,1-3H3/t20-,25-/m1/s1
• InChIKey: AIEMUTPANJQVSJ-CJFMBICVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1-({[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (1S,4R)-1-{[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: (1S,4R)-1-({[9-methoxy-7-(3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

理论计算性质

JChem

• Acid pKa: 19.9632
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4629028
• LogD (pH = 7.4): 2.5214286
• Log P: 2.5222418
• 摩尔折射率: 124.5388 cm^3
• 极化性: 50.70389 Å^3
• 极化表面积: 85.8 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: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.2
• 极化表面积: 85.8 Å^2
• 可自由旋转的化学键: 3