7-(pyridin-3-ylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570971
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)CCc1cscc1
• InChI: InChI=1S/C21H25N3O2S/c25-19(5-4-17-6-12-27-15-17)24-11-8-21(16-24)7-2-10-23(20(21)26)14-18-3-1-9-22-13-18/h1,3,6,9,12-13,15H,2,4-5,7-8,10-11,14,16H2
• InChIKey: HAZHTUJTYRUFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-ylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(pyridin-3-ylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-pyridinylmethyl)-2-[3-(3-thienyl)propanoyl]-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): 1.8628494
• LogD (pH = 7.4): 1.9341143
• Log P: 1.9351239
• 摩尔折射率: 105.7566 cm^3
• 极化性: 40.73748 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -3.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5