9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 467203
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: n1c(cc(o1)CN1CCC2(CN(C(=O)CC2)CC=C)CC1)C1CCCCC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2onc(c2)C2CCCCC2)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-2-12-25-17-22(9-8-21(25)26)10-13-24(14-11-22)16-19-15-20(23-27-19)18-6-4-3-5-7-18/h2,15,18H,1,3-14,16-17H2
• InChIKey: ORCUXOBFQWGXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(3-cyclohexylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5643618
• LogD (pH = 7.4): 2.3315117
• Log P: 3.0598547
• 摩尔折射率: 108.0387 cm^3
• 极化性: 41.523277 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5