(2R,3R)-3-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 714985
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1CN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)c1occc1
• Canonical SMILES: O[C@H]1[C@H](NCc2noc(n2)c2ccco2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-18-17(22-12-16-23-19(27-24-16)15-6-3-11-26-15)13-4-1-2-5-14(13)20(18)7-9-21-10-8-20/h1-6,11,17-18,21-22,25H,7-10,12H2/t17-,18+/m1/s1
• InChIKey: IJYQGLZUPKHESU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91145
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5495045
• LogD (pH = 7.4): -0.59218174
• Log P: 1.7278391
• 摩尔折射率: 110.5801 cm^3
• 极化性: 39.061848 Å^3
• 极化表面积: 96.35 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: 7
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.27
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4