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

• ChemBase编号: 842009
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N1(C(=O)[C@H](N)C(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)N)C
• InChI: InChI=1S/C19H22ClN3O3/c1-11(2)17(21)19(25)23-5-6-26-18-13(10-23)7-12(8-16(18)24)15-4-3-14(20)9-22-15/h3-4,7-9,11,17,24H,5-6,10,21H2,1-2H3/t17-/m1/s1
• InChIKey: FBXMBCHXASIPSG-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25596994
• LogD (pH = 7.4): 1.3285524
• Log P: 2.2161856
• 摩尔折射率: 99.6083 cm^3
• 极化性: 40.270348 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3