N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 318050
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)CCc3sccc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)CCc1cccs1)C
• InChI: InChI=1S/C21H32N2O3S/c1-16(2)14-20(25)23-11-9-21(10-12-23)8-7-17(26-21)15-22-19(24)6-5-18-4-3-13-27-18/h3-4,13,16-17H,5-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: GKZPQPQYSVKIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• 别名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.527184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4133592
• LogD (pH = 7.4): 2.4133594
• Log P: 2.4133594
• 摩尔折射率: 107.3725 cm^3
• 极化性: 41.95462 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6