1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 477772
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C12H21N5O2/c1-15(2)8-10-13-14-11(19-10)12(18)17-6-5-9(7-17)16(3)4/h9H,5-8H2,1-4H3
• InChIKey: DETUSIHREOVDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl}carbonyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2244353
• LogD (pH = 7.4): -2.838089
• Log P: -1.3883675
• 摩尔折射率: 73.788 cm^3
• 极化性: 27.232327 Å^3
• 极化表面积: 65.71 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: 0
• Log P: -1.43
• LOG S: -1.24
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4