2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 553807
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)C2CNCCC2)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C19H30N4O2/c1-14-17(15(2)25-21-14)12-23-13-19(10-18(23)24)5-8-22(9-6-19)16-4-3-7-20-11-16/h16,20H,3-13H2,1-2H3
• InChIKey: FCJCVXYMEUTPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-piperidin-3-yl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.449185
• LogD (pH = 7.4): -2.4301698
• Log P: 0.15125528
• 摩尔折射率: 98.2806 cm^3
• 极化性: 37.697586 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3