(2R)-2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

• ChemBase编号: 728229
• 分子式: C18H17ClF3N3O3
• 平均质量: 415.7940896
• 单一同位素质量: 415.09105376
• SMILES: N1(C(=O)[C@H](N)C)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ncc(cc1Cl)C(F)(F)F)[C@H](N)C
• InChI: InChI=1S/C18H17ClF3N3O3/c1-9(23)17(27)25-2-3-28-16-11(8-25)4-10(5-14(16)26)15-13(19)6-12(7-24-15)18(20,21)22/h4-7,9,26H,2-3,8,23H2,1H3/t9-/m1/s1
• InChIKey: YLLUKWJNZIJUPC-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• 别名: 4-D-alanyl-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.445112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19618927
• LogD (pH = 7.4): 1.431599
• Log P: 2.2199771
• 摩尔折射率: 96.5864 cm^3
• 极化性: 37.736885 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: 2.53
• LOG S: -4.39
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2