(1S,4R)-1-({[9-methoxy-7-(6-methoxypyridin-2-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: 429343
• 分子式: C26H32N2O6S
• 平均质量: 500.60708
• 单一同位素质量: 500.19810775
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)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)c1cccc(n1)OC
• InChI: InChI=1S/C26H32N2O6S/c1-25(2)19-8-9-26(25,22(29)14-19)16-35(30,31)28-10-11-34-24-18(15-28)12-17(13-21(24)32-3)20-6-5-7-23(27-20)33-4/h5-7,12-13,19H,8-11,14-16H2,1-4H3/t19-,26-/m1/s1
• InChIKey: JRLUJMVYNANKJA-NIYFSFCBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1-({[9-methoxy-7-(6-methoxypyridin-2-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-(6-methoxypyridin-2-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-(6-methoxy-2-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.344575
• LogD (pH = 7.4): 3.3448746
• Log P: 3.3448784
• 摩尔折射率: 130.9435 cm^3
• 极化性: 53.237877 Å^3
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.8
• 极化表面积: 95.03 Å^2
• 可自由旋转的化学键: 3