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

• ChemBase编号: 654971
• 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)c2c(ccs2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-5-11-26-17(15)18(24)23-10-7-20(14-23)6-3-9-22(19(20)25)13-16-4-2-8-21-12-16/h2,4-5,8,11-12H,3,6-7,9-10,13-14H2,1H3
• InChIKey: ZVAXGNRJEDAHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.45
• 极化表面积: 53.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0839763
• LogD (pH = 7.4): 2.155241
• Log P: 2.1562507
• 摩尔折射率: 101.9295 cm^3
• 极化性: 38.623417 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3