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

• ChemBase编号: 777776
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1nc(on1)CC)C)O)CCNCC2
• Canonical SMILES: CCc1onc(n1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-3-16-21-15(22-25-16)12-23(2)17-13-6-4-5-7-14(13)19(18(17)24)8-10-20-11-9-19/h4-7,17-18,20,24H,3,8-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HBQVRPMYADMODX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9646562
• LogD (pH = 7.4): -0.4042878
• Log P: 1.8858292
• 摩尔折射率: 97.4499 cm^3
• 极化性: 37.338623 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.4
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 4