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

• ChemBase编号: 479595
• 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)Cc1ccncc1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)O
• InChI: InChI=1S/C20H29N3O3S/c1-27-13-5-17(24)19(26)22-11-7-20(8-12-22)6-2-18(25)23(15-20)14-16-3-9-21-10-4-16/h3-4,9-10,17,24H,2,5-8,11-15H2,1H3
• InChIKey: QCHBIDXJTVHBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-hydroxy-4-(methylthio)butanoyl]-2-(pyridin-4-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): 0.101748526
• LogD (pH = 7.4): 0.20973203
• Log P: 0.21135241
• 摩尔折射率: 107.1619 cm^3
• 极化性: 41.704582 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