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

• ChemBase编号: 577355
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H21ClN2O3/c22-15-3-1-2-12(7-15)13-6-14-11-24(4-5-27-20(14)18(25)8-13)21(26)19-16-9-23-10-17(16)19/h1-3,6-8,16-17,19,23,25H,4-5,9-11H2/t16-,17+,19+
• InChIKey: ARPQKNKXDXCCCO-DZFIZOCASA-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-(3-chlorophenyl)-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-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6202755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99445844
• LogD (pH = 7.4): -0.64783394
• Log P: 1.1439236
• 摩尔折射率: 103.6586 cm^3
• 极化性: 41.530872 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: 1.98
• LOG S: -3.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2