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

• ChemBase编号: 738937
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(cnc2C)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-10-21-15(3)19(22-13)24-7-5-20(6-8-24)9-18(26)25(12-20)11-17-14(2)23-27-16(17)4/h10H,5-9,11-12H2,1-4H3
• InChIKey: JGPHBOSBEQPCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(3,6-dimethyl-2-pyrazinyl)-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): 0.36243054
• LogD (pH = 7.4): 0.36305934
• Log P: 0.3630674
• 摩尔折射率: 104.0262 cm^3
• 极化性: 38.66021 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: 1.56
• LOG S: -3.23
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3