9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530977
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-15-12-18(26-21-15)13-22-10-8-20(9-11-22)7-6-19(25)23(14-20)16-2-4-17(24)5-3-16/h12,16-17,24H,2-11,13-14H2,1H3/t16-,17-
• InChIKey: NKBKWJLPFDEUDX-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(3-methylisoxazol-5-yl)methyl]-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): -1.9533528
• LogD (pH = 7.4): -0.1803539
• Log P: 0.6276546
• 摩尔折射率: 100.3575 cm^3
• 极化性: 38.721554 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: 0.63
• LOG S: -2.37
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3