[3-(5-methyl-1,2-oxazole-3-carbonyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 587767
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(C(=O)N2CC(C3(CC2)CCN(CC3)CCCSC)CO)noc(c1)C
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H31N3O3S/c1-15-12-17(20-25-15)18(24)22-10-6-19(16(13-22)14-23)4-8-21(9-5-19)7-3-11-26-2/h12,16,23H,3-11,13-14H2,1-2H3
• InChIKey: XDPWOMVKZDYKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(5-methyl-1,2-oxazole-3-carbonyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(5-methyl-1,2-oxazole-3-carbonyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {3-[(5-methylisoxazol-3-yl)carbonyl]-9-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4762971
• LogD (pH = 7.4): -1.1130644
• Log P: 0.8798186
• 摩尔折射率: 106.9789 cm^3
• 极化性: 40.47331 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.02
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6