1-[(3-{8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 547893
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CC3(CN(CCC3)C)CCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCC2(C1)CCCN(C2)C
• InChI: InChI=1S/C20H32N4O3/c1-22-8-2-6-20(14-22)7-3-9-24(15-20)19(26)18-12-17(27-21-18)13-23-10-4-16(25)5-11-23/h12,16,25H,2-11,13-15H2,1H3
• InChIKey: KXOMHENUDUGRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-{8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-({3-[(8-methyl-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2577653
• LogD (pH = 7.4): -1.3057215
• Log P: 0.19344242
• 摩尔折射率: 105.5269 cm^3
• 极化性: 40.12577 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.81
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3