N-[(3R,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-yl]-5-methyl-1,2,4-oxadiazol-3-amine

• ChemBase编号: 536410
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)C2(CC2)COC)C[C@H](Nc2nc(on2)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1noc(n1)C)C(=O)C1(COC)CC1
• InChI: InChI=1S/C16H26N4O3/c1-4-5-12-8-20(14(21)16(6-7-16)10-22-3)9-13(12)18-15-17-11(2)23-19-15/h12-13H,4-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: RGFUQNSNNGIRCB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-yl]-5-methyl-1,2,4-oxadiazol-3-amine
• IUPAC传统名: N-[(3R,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-propylpyrrolidin-3-yl]-5-methyl-1,2,4-oxadiazol-3-amine
• 别名: N-((3R*,4S*)-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-4-propyl-3-pyrrolidinyl)-5-methyl-1,2,4-oxadiazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.283519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.186265
• LogD (pH = 7.4): 1.186214
• Log P: 1.186268
• 摩尔折射率: 88.156 cm^3
• 极化性: 32.78691 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.21
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7