2-ethyl-8-(2-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 409665
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)sc(nc1)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C15H21N3O2S/c1-3-17-10-15(8-13(17)19)4-6-18(7-5-15)14(20)12-9-16-11(2)21-12/h9H,3-8,10H2,1-2H3
• InChIKey: VWTNUPKVCFBKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(2-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017804904
• LogD (pH = 7.4): -0.01768374
• Log P: -0.017682195
• 摩尔折射率: 81.6727 cm^3
• 极化性: 30.944874 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2