2-(2-methoxyethyl)-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 628822
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-17-5-3-6-18(13-17)14-20(25)22-10-4-8-21(15-22)9-7-19(24)23(16-21)11-12-26-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3
• InChIKey: ZTJWVCSJAPVHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[2-(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(3-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7583001
• LogD (pH = 7.4): 1.7583003
• Log P: 1.7583003
• 摩尔折射率: 102.074 cm^3
• 极化性: 39.525166 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5