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

• ChemBase编号: 487731
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(c3c([C@H]([C@@H]1O)NCc1nc(no1)CCOC)cccc3)CCNCC2
• Canonical SMILES: COCCc1noc(n1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H26N4O3/c1-25-11-6-15-22-16(26-23-15)12-21-17-13-4-2-3-5-14(13)19(18(17)24)7-9-20-10-8-19/h2-5,17-18,20-21,24H,6-12H2,1H3/t17-,18+/m1/s1
• InChIKey: GQRCSAVRWDUPKC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-({[3-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-({[3-(2-methoxyethyl)-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): -3.3307943
• LogD (pH = 7.4): -1.5157286
• Log P: 0.79011405
• 摩尔折射率: 98.6811 cm^3
• 极化性: 38.044415 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.68
• LOG S: -1.39
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6