2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 417078
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nnc(cc2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-5-17(21-20-13)23-8-6-19(7-9-23)10-18(25)24(12-19)11-16-14(2)22-26-15(16)3/h4-5H,6-12H2,1-3H3
• InChIKey: LSOKMEYQYVTIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(6-methyl-3-pyridazinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4357461
• LogD (pH = 7.4): 0.46915668
• Log P: 0.4695997
• 摩尔折射率: 101.4549 cm^3
• 极化性: 36.906677 Å^3
• 极化表面积: 75.36 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: 0.56
• LOG S: -2.27
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3