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

• ChemBase编号: 725195
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(=O)CC2)[C@H]2CC[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2noc(c2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-14-12-17(21-27-14)19(26)22-10-8-20(9-11-22)7-6-18(25)23(13-20)15-2-4-16(24)5-3-15/h12,15-16,24H,2-11,13H2,1H3/t15-,16-
• InChIKey: LCSASYLKXPCHRP-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(5-methylisoxazol-3-yl)carbonyl]-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): 0.51828986
• LogD (pH = 7.4): 0.51829064
• Log P: 0.51829064
• 摩尔折射率: 100.9953 cm^3
• 极化性: 38.25729 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.66
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2