({5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 357489
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCCN2[C@H](C1)CCC2)C
• InChI: InChI=1S/C14H23N5O2/c1-17(2)10-12-15-16-13(21-12)14(20)19-8-4-7-18-6-3-5-11(18)9-19/h11H,3-10H2,1-2H3/t11-/m0/s1
• InChIKey: DKWLFKCNZACJEN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• 别名: ({5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.971687
• LogD (pH = 7.4): -2.720701
• Log P: -0.98257005
• 摩尔折射率: 81.329 cm^3
• 极化性: 30.179676 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.5
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3