2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 673420
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-5-6-17(26-15)18(24)23-11-8-20(14-23)7-3-10-22(19(20)25)13-16-4-2-9-21-12-16/h2,4-6,9,12H,3,7-8,10-11,13-14H2,1H3
• InChIKey: VWBGKEYNAUCDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-2-thienyl)carbonyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2164156
• LogD (pH = 7.4): 2.2876804
• Log P: 2.28869
• 摩尔折射率: 101.9446 cm^3
• 极化性: 38.627075 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3