7-(5-chloropyridin-2-yl)-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 712660
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H20ClN3O4/c20-13-1-2-15(21-8-13)11-5-12-10-23(3-4-27-18(12)17(25)6-11)19(26)16-7-14(24)9-22-16/h1-2,5-6,8,14,16,22,24-25H,3-4,7,9-10H2/t14-,16+/m1/s1
• InChIKey: XRSUMBPGISOMDS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-{[(2S,4R)-4-hydroxypyrrolidin-2-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.6258335
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1848366
• LogD (pH = 7.4): -0.8148956
• Log P: 0.41757777
• 摩尔折射率: 99.4976 cm^3
• 极化性: 40.182556 Å^3
• 极化表面积: 94.92 Å^2