4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 417889
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-13-4-2-3-5-16(13)14-8-15-12-24(6-7-27-21(15)19(25)9-14)22(26)20-17-10-23-11-18(17)20/h2-5,8-9,17-18,20,23,25H,6-7,10-12H2,1H3/t17-,18+,20+
• InChIKey: RDNBEVHVHIIEQL-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.623737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0851192
• LogD (pH = 7.4): -0.73978204
• Log P: 1.0534111
• 摩尔折射率: 103.895 cm^3
• 极化性: 41.44262 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2