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

• ChemBase编号: 609657
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: n1c(cc(o1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)C1CCCCC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2onc(c2)C2CCCCC2)CCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-13-12-24-16-21(7-6-20(24)26)8-10-23(11-9-21)15-18-14-19(22-27-18)17-4-2-1-3-5-17/h14,17,25H,1-13,15-16H2
• InChIKey: XYHZCLKGBKKODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85699004
• LogD (pH = 7.4): 0.91015977
• Log P: 1.6385028
• 摩尔折射率: 105.1683 cm^3
• 极化性: 40.55781 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5