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

• ChemBase编号: 372979
• 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(CC2COCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C19H29N3O3/c1-14-17(15(2)25-20-14)11-22-13-19(9-18(22)23)4-6-21(7-5-19)10-16-3-8-24-12-16/h16H,3-13H2,1-2H3
• InChIKey: CDIWKQDCGZYRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(tetrahydro-3-furanylmethyl)-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): -3.3666768
• LogD (pH = 7.4): -2.2876058
• Log P: 0.06886906
• 摩尔折射率: 96.9387 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4