N-[(2-methoxyphenyl)methyl]-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 466895
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CCC2)CCC)CN(CC(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C21H31N3O3/c1-3-11-24-12-6-9-21(20(24)26)10-13-23(16-21)15-19(25)22-14-17-7-4-5-8-18(17)27-2/h4-5,7-8H,3,6,9-16H2,1-2H3,(H,22,25)
• InChIKey: ZDVHJMKITTVOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-(2-methoxybenzyl)-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.255914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.133675
• LogD (pH = 7.4): 0.6402995
• Log P: 1.4829274
• 摩尔折射率: 105.7529 cm^3
• 极化性: 41.112328 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7