methyl (2S,4R)-4-hydroxy-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 625094
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCOc2c(C1)cccc2)O
• InChI: InChI=1S/C17H22N2O5/c1-23-17(22)14-8-13(20)10-19(14)16(21)11-18-6-7-24-15-5-3-2-4-12(15)9-18/h2-5,13-14,20H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: JVEUHWHEETZQGE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99272346
• LogD (pH = 7.4): -0.22967039
• Log P: -0.2022273
• 摩尔折射率: 86.253 cm^3
• 极化性: 33.97487 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.41
• LOG S: -2.84
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4