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

• ChemBase编号: 791306
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)[C@@H](CC(C)C)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N)C
• InChI: InChI=1S/C20H26N2O3S/c1-12(2)8-16(21)20(24)22-6-7-25-19-15(11-22)9-14(10-17(19)23)18-5-4-13(3)26-18/h4-5,9-10,12,16,23H,6-8,11,21H2,1-3H3/t16-/m1/s1
• InChIKey: TUNLTFIBQGUIJF-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.554594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8051425
• LogD (pH = 7.4): 2.4191566
• Log P: 3.2664814
• 摩尔折射率: 103.9566 cm^3
• 极化性: 41.54305 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4