N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 775617
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H27N3O2S/c1-14-4-9-24-15(14)11-20(3)17(23)12-21-13-18(10-16(21)22)5-7-19(2)8-6-18/h4,9H,5-8,10-13H2,1-3H3
• InChIKey: DVGVEYUTJXGXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.456738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2510588
• LogD (pH = 7.4): -0.6159151
• Log P: 0.89931285
• 摩尔折射率: 96.7931 cm^3
• 极化性: 37.178165 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4