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

• ChemBase编号: 632275
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C2CCOCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-14-17(15(2)25-20-14)12-22-13-19(11-18(22)23)5-7-21(8-6-19)16-3-9-24-10-4-16/h16H,3-13H2,1-2H3
• InChIKey: NCTIMDLEUHGLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(tetrahydro-2H-pyran-4-yl)-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): -3.4155755
• LogD (pH = 7.4): -2.2910872
• Log P: 0.011280249
• 摩尔折射率: 96.8205 cm^3
• 极化性: 36.87992 Å^3
• 极化表面积: 58.81 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: 2.58
• LOG S: -3.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3