8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 444198
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(no1)C1CCCCC1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-21-14-19(24-18(21)23)8-5-10-22(11-9-19)13-16-12-17(20-25-16)15-6-3-2-4-7-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: GEAUXCKTJNHSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-cyclohexyl-5-isoxazolyl)methyl]-3-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): 0.009182724
• LogD (pH = 7.4): 1.782036
• Log P: 2.5866594
• 摩尔折射率: 95.625 cm^3
• 极化性: 36.955437 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: 2.47
• LOG S: -2.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3