9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 472022
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CCSC)O)CC2)Cc1ncccc1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)O
• InChI: InChI=1S/C20H29N3O3S/c1-27-13-6-17(24)19(26)22-11-8-20(9-12-22)7-5-18(25)23(15-20)14-16-4-2-3-10-21-16/h2-4,10,17,24H,5-9,11-15H2,1H3
• InChIKey: KIIAPCWQHWAXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-hydroxy-4-(methylthio)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.144774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2751379
• LogD (pH = 7.4): 0.29259598
• Log P: 0.2928243
• 摩尔折射率: 106.6397 cm^3
• 极化性: 41.70567 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6