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

• ChemBase编号: 658721
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C2OCCNC2)CC3)c(onc1C)C
• Canonical SMILES: O=C(C1OCCNC1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O4/c1-13-15(14(2)27-21-13)11-23-12-19(9-17(23)24)3-6-22(7-4-19)18(25)16-10-20-5-8-26-16/h16,20H,3-12H2,1-2H3
• InChIKey: SRJJDSWOTXGQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.99217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4144814
• LogD (pH = 7.4): -1.7180463
• Log P: -1.2211051
• 摩尔折射率: 99.5703 cm^3
• 极化性: 38.144485 Å^3
• 极化表面积: 87.91 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: -0.95
• LOG S: -2.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3