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

• ChemBase编号: 584133
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(CN(Cc3c(onc3C)C)C(=O)C2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14-16(15(2)28-23-14)12-25-13-21(11-19(25)26)7-9-24(10-8-21)20-22-17-5-3-4-6-18(17)27-20/h3-6H,7-13H2,1-2H3
• InChIKey: FMWHDWLLEOPFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9720378
• LogD (pH = 7.4): 1.9720833
• Log P: 1.9720839
• 摩尔折射率: 104.9819 cm^3
• 极化性: 40.391766 Å^3
• 极化表面积: 75.61 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: 0
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3