(3R,5S)-5-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 790674
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1C1CCN(C(=O)[C@H]2NC[C@@H](C2)N)CC1)c1ccccc1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-14-10-15(20-11-14)18(24)23-8-6-13(7-9-23)17-21-16(22-25-17)12-4-2-1-3-5-12/h1-5,13-15,20H,6-11,19H2/t14-,15+/m1/s1
• InChIKey: CXUAXGVAHRHGQA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidin-3-amine
• 别名: (3R,5S)-5-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6675253
• LogD (pH = 7.4): -1.4050448
• Log P: 0.912612
• 摩尔折射率: 104.9194 cm^3
• 极化性: 36.935555 Å^3
• 极化表面积: 97.28 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: 2
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 3