8-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 629277
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C19H23N3O2S/c1-13-14(2)25-18(22-7-3-4-8-22)16(13)17(24)21-9-5-19(6-10-21)11-15(23)20-12-19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,23)
• InChIKey: GUXXXXKZHMWBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.404317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5547755
• LogD (pH = 7.4): 2.5547755
• Log P: 2.5547757
• 摩尔折射率: 108.7098 cm^3
• 极化性: 37.164726 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.88
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2