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

• ChemBase编号: 567426
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H21N3O3/c24-17-7-13(12-2-1-3-21-8-12)6-14-11-23(4-5-26-19(14)17)20(25)18-15-9-22-10-16(15)18/h1-3,6-8,15-16,18,22,24H,4-5,9-11H2/t15-,16+,18+
• InChIKey: XVMSCJMISPPRND-VQFNDLOPSA-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-(pyridin-3-yl)-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-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.582679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8751044
• LogD (pH = 7.4): -2.4555066
• Log P: -0.67888296
• 摩尔折射率: 96.6969 cm^3
• 极化性: 38.77339 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2