3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole

• ChemBase编号: 831744
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(C(=O)N2C[C@H]3N(CCC2)CCC3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H21F2N3O3/c20-15-5-1-6-16(21)18(15)26-12-14-10-17(22-27-14)19(25)24-9-3-8-23-7-2-4-13(23)11-24/h1,5-6,10,13H,2-4,7-9,11-12H2/t13-/m0/s1
• InChIKey: BPTLCZSDHAFJFO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• 别名: (9aS)-2-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1517897
• LogD (pH = 7.4): 0.289649
• Log P: 2.1664846
• 摩尔折射率: 95.5126 cm^3
• 极化性: 35.549404 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4