1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 677099
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1CCC(=O)N1C[C@H]2N(CCC1)CCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-6-16(13-15)20-21-18(26-22-20)8-9-19(25)24-12-4-11-23-10-3-7-17(23)14-24/h2,5-6,13,17H,3-4,7-12,14H2,1H3/t17-/m0/s1
• InChIKey: AQIWBJXYSHSUGV-KRWDZBQOSA-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]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (9aS)-2-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}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): -0.8930825
• LogD (pH = 7.4): 0.26177204
• Log P: 2.6674645
• 摩尔折射率: 112.2027 cm^3
• 极化性: 39.011772 Å^3
• 极化表面积: 62.47 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: 3.46
• LOG S: -4.74
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4