7-(2-methoxyethyl)-2-[3-(4-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 405853
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CCc2ccc(cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O3/c1-17-4-6-18(7-5-17)8-9-19(24)23-13-11-21(16-23)10-3-12-22(20(21)25)14-15-26-2/h4-7H,3,8-16H2,1-2H3
• InChIKey: BPUYINKXEFMGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[3-(4-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[3-(4-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[3-(4-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1143267
• LogD (pH = 7.4): 2.1143272
• Log P: 2.1143272
• 摩尔折射率: 102.2798 cm^3
• 极化性: 39.52633 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5