3-methyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 506953
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CCC2)C
• Canonical SMILES: Cc1occ(n1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H21N3O3/c1-11-15-12(9-19-11)8-17-6-3-4-14(5-7-17)10-16(2)13(18)20-14/h9H,3-8,10H2,1-2H3
• InChIKey: PMWDXWBDMALXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7734519
• LogD (pH = 7.4): -0.1421572
• Log P: 0.20366862
• 摩尔折射率: 73.1397 cm^3
• 极化性: 28.504263 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -1.57
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2