4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 501112
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-23-12-16(21)9-17(23)20(26)24-5-6-27-19-15(11-24)7-14(8-18(19)25)13-3-2-4-22-10-13/h2-4,7-8,10,16-17,25H,5-6,9,11-12,21H2,1H3/t16-,17-/m0/s1
• InChIKey: MMGOVMSWAOVOFP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4S)-4-amino-1-methyl-L-prolyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.802755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9898705
• LogD (pH = 7.4): -1.7246357
• Log P: -0.39699796
• 摩尔折射率: 102.017 cm^3
• 极化性: 41.03008 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.09
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 2