(2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one

• ChemBase编号: 469187
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@@H](CC(C)(C)C)N)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@@H](CC(C)(C)C)N
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)11-17(22)20(26)24-7-8-27-19-16(13-24)9-15(10-18(19)25)14-5-4-6-23-12-14/h4-6,9-10,12,17,25H,7-8,11,13,22H2,1-3H3/t17-/m1/s1
• InChIKey: ADUNFDRXMGPDRN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one
• IUPAC传统名: (2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one
• 别名: 4-(4-methyl-D-leucyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.628827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5908815
• LogD (pH = 7.4): 1.0845214
• Log P: 1.9437292
• 摩尔折射率: 104.3286 cm^3
• 极化性: 42.079723 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4