7-(cyclopropylmethyl)-2-(5-ethylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 839297
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-2-16-10-15(12-24-16)17(22)21-9-7-19(13-21)6-3-8-20(18(19)23)11-14-4-5-14/h10,12,14H,2-9,11,13H2,1H3
• InChIKey: BGYUJSFDQFTEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-ethylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-ethylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-ethyl-3-thienyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8745947
• LogD (pH = 7.4): 2.8745959
• Log P: 2.8745959
• 摩尔折射率: 96.1708 cm^3
• 极化性: 36.567513 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4