(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)pentan-1-one

• ChemBase编号: 748613
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)[C@@H](NC)CCC)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)NC
• InChI: InChI=1S/C21H28N4O3/c1-5-6-17(22-4)21(27)25-7-8-28-20-16(12-25)9-15(10-18(20)26)19-14(3)23-11-13(2)24-19/h9-11,17,22,26H,5-8,12H2,1-4H3/t17-/m0/s1
• InChIKey: MOLGTRWIYQODPH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)pentan-1-one
• IUPAC传统名: (2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)pentan-1-one
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(N-methyl-L-norvalyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.578797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6633021
• LogD (pH = 7.4): -0.263818
• Log P: 0.9383478
• 摩尔折射率: 106.7336 cm^3
• 极化性: 42.8707 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5