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

• ChemBase编号: 661239
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)[C@H]([C@H](OC)C)N
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)N)C
• InChI: InChI=1S/C19H23N3O4/c1-12(25-2)17(20)19(24)22-6-7-26-18-15(11-22)8-14(9-16(18)23)13-4-3-5-21-10-13/h3-5,8-10,12,17,23H,6-7,11,20H2,1-2H3/t12-,17+/m1/s1
• InChIKey: ULUWIIRTDZVNSA-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6967609
• LogD (pH = 7.4): 0.044019517
• Log P: 0.47338375
• 摩尔折射率: 96.8936 cm^3
• 极化性: 39.08092 Å^3
• 极化表面积: 97.91 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 4