1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 733264
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H27N3O2/c1-3-16-17(8-7-14(2)19-16)23-13-18(22)21-11-5-10-20-9-4-6-15(20)12-21/h7-8,15H,3-6,9-13H2,1-2H3/t15-/m0/s1
• InChIKey: YLVLOBMQUIPBFH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (9aS)-2-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.568771
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9806695
• LogD (pH = 7.4): -1.2175452
• Log P: 1.052215
• 摩尔折射率: 90.0011 cm^3
• 极化性: 35.171482 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4