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

• ChemBase编号: 700356
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C2OCCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C(C1CCCO1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O4/c1-13-15(14(2)26-20-13)11-22-12-19(10-17(22)23)5-7-21(8-6-19)18(24)16-4-3-9-25-16/h16H,3-12H2,1-2H3
• InChIKey: YYGXUMRXSWVIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27942201
• LogD (pH = 7.4): -0.27937984
• Log P: -0.2793793
• 摩尔折射率: 96.3559 cm^3
• 极化性: 36.615047 Å^3
• 极化表面积: 75.88 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: -0.19
• LOG S: -2.98
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3