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

• ChemBase编号: 850462
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1nc(no1)COC)cccc3)CCNCC2
• Canonical SMILES: COCc1noc(n1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C18H24N4O3/c1-24-11-14-21-15(25-22-14)10-20-16-12-4-2-3-5-13(12)18(17(16)23)6-8-19-9-7-18/h2-5,16-17,19-20,23H,6-11H2,1H3/t16-,17+/m1/s1
• InChIKey: ZQYOJKMVGHVDKJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911431
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4932566
• LogD (pH = 7.4): -1.7044086
• Log P: 0.5993337
• 摩尔折射率: 93.9817 cm^3
• 极化性: 36.282883 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.51
• LOG S: -1.14
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5