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

• ChemBase编号: 379423
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC=C(C)C)CC3)c(onc1C)C
• Canonical SMILES: CC(=CCN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)5-8-21-9-6-19(7-10-21)11-18(23)22(13-19)12-17-15(3)20-24-16(17)4/h5H,6-13H2,1-4H3
• InChIKey: RCKRAPUFQIUOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.744779
• LogD (pH = 7.4): -0.11382389
• Log P: 1.4113402
• 摩尔折射率: 97.4632 cm^3
• 极化性: 36.651146 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4