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

• ChemBase编号: 524661
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC(=O)N
• InChI: InChI=1S/C18H25N3O3/c1-24-15-4-2-3-14(9-15)11-21-13-18(10-17(21)23)5-7-20(8-6-18)12-16(19)22/h2-4,9H,5-8,10-13H2,1H3,(H2,19,22)
• InChIKey: NELIKQHSRHLIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9850267
• LogD (pH = 7.4): -0.41183174
• Log P: -0.1320133
• 摩尔折射率: 91.5318 cm^3
• 极化性: 35.594437 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5