9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 328673
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)CC2)[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C21H33N3O3/c1-15-19(16(2)27-22-15)13-23-11-9-21(10-12-23)8-7-20(26)24(14-21)17-3-5-18(25)6-4-17/h17-18,25H,3-14H2,1-2H3/t17-,18-
• InChIKey: UHCOTWPPYFVWFL-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9631581
• LogD (pH = 7.4): -0.21087861
• Log P: 0.9072148
• 摩尔折射率: 105.6297 cm^3
• 极化性: 40.48192 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3