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

• ChemBase编号: 740739
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C2NC(=O)N(C2)C)CC3)c(onc1C)C
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O4/c1-12-14(13(2)28-21-12)9-24-11-19(8-16(24)25)4-6-23(7-5-19)17(26)15-10-22(3)18(27)20-15/h15H,4-11H2,1-3H3,(H,20,27)
• InChIKey: NTQDFHHRDQDSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.32896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6740996
• LogD (pH = 7.4): -1.6740578
• Log P: -1.6740568
• 摩尔折射率: 101.6661 cm^3
• 极化性: 38.322742 Å^3
• 极化表面积: 98.99 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: -0.46
• LOG S: -2.96
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 3