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

• ChemBase编号: 677119
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2cc(ncn2)OC)CC3)c(onc1C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-15(14(2)27-22-13)10-24-11-19(9-18(24)25)4-6-23(7-5-19)16-8-17(26-3)21-12-20-16/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: VUMVYGNNCDTAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9784915
• LogD (pH = 7.4): 1.0479842
• Log P: 1.0489478
• 摩尔折射率: 102.598 cm^3
• 极化性: 37.683586 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4