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

• ChemBase编号: 746580
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H21N3O4/c23-15-8-16(21-10-15)19(25)22-4-5-26-18-14(11-22)6-13(7-17(18)24)12-2-1-3-20-9-12/h1-3,6-7,9,15-16,21,23-24H,4-5,8,10-11H2/t15-,16+/m1/s1
• InChIKey: QGJDXQBGRNUUAV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.730163
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2350898
• LogD (pH = 7.4): -1.8093837
• Log P: -0.5439396
• 摩尔折射率: 95.0648 cm^3
• 极化性: 38.281445 Å^3
• 极化表面积: 94.92 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: 3
• Log P: -0.87
• LOG S: -2.36
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 2