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

• ChemBase编号: 445534
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(nn(c2)C)C)CC3)c(onc1C)C
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-17(10-23(4)21-14)11-24-7-5-20(6-8-24)9-19(26)25(13-20)12-18-15(2)22-27-16(18)3/h10H,5-9,11-13H2,1-4H3
• InChIKey: XNLSJQVMLQBRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4880452
• LogD (pH = 7.4): -0.7270026
• Log P: 0.33379748
• 摩尔折射率: 116.4525 cm^3
• 极化性: 39.467503 Å^3
• 极化表面积: 67.4 Å^2