2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 335570
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(Cc3c(onc3C)C)C(=O)C2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-12-8-16(21-26-12)18(25)22-6-4-19(5-7-22)9-17(24)23(11-19)10-15-13(2)20-27-14(15)3/h8H,4-7,9-11H2,1-3H3
• InChIKey: OZPSTEMZBKXWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(5-methyl-3-isoxazolyl)carbonyl]-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): 0.081077255
• LogD (pH = 7.4): 0.08111944
• Log P: 0.08111998
• 摩尔折射率: 99.5064 cm^3
• 极化性: 36.467648 Å^3
• 极化表面积: 92.68 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: 0
• Log P: -0.84
• LOG S: -2.51
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3