(3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 863008
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O4/c1-25-11-14-20-15(26-21-14)4-5-19-16(23)12-8-13(10-18-9-12)17(24)22-6-2-3-7-22/h12-13,18H,2-11H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: XYUBGEVKZVAROY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0416155
• LogD (pH = 7.4): -2.4933357
• Log P: -0.9321643
• 摩尔折射率: 95.2156 cm^3
• 极化性: 36.346012 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.06
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7