6-[2-(methylsulfanyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 636382
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H29N3O2S/c1-30-21-7-3-2-6-19(21)23(29)27-15-10-24(11-16-27)17-20(24)22(28)26-12-4-5-18-8-13-25-14-9-18/h2-3,6-9,13-14,20H,4-5,10-12,15-17H2,1H3,(H,26,28)
• InChIKey: ANLZRZMVPZIDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(methylsulfanyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(methylsulfanyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[2-(methylthio)benzoyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.217891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6359696
• LogD (pH = 7.4): 2.750927
• Log P: 2.7526703
• 摩尔折射率: 121.8227 cm^3
• 极化性: 46.750607 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6