2-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 784235
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)C2(CN(Cc3nc(oc3)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: Cc1occ(n1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-19-15(12-24-14)11-20-8-6-18(13-20)5-2-7-21(17(18)22)16-3-9-23-10-4-16/h12,16H,2-11,13H2,1H3
• InChIKey: YESYULZHLIIBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4817736
• LogD (pH = 7.4): -0.71894866
• Log P: -0.025834274
• 摩尔折射率: 90.317 cm^3
• 极化性: 35.119896 Å^3
• 极化表面积: 58.81 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: -0.01
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3