2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 769019
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-12-8-16(21-20-12)18(26)23-6-4-19(5-7-23)9-17(25)24(11-19)10-15-13(2)22-27-14(15)3/h8H,4-7,9-11H2,1-3H3,(H,20,21)
• InChIKey: QZUDYTJTVLMDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5135082
• LogD (pH = 7.4): -0.51479274
• Log P: -0.51328176
• 摩尔折射率: 101.4431 cm^3
• 极化性: 37.24702 Å^3
• 极化表面积: 95.33 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: 1
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3