1-methyl-4-(5-phenylpentanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 414925
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCCCc2ccccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-23-15-16-24(17-21(23)12-11-19(25)22-14-13-21)20(26)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3,(H,22,25)
• InChIKey: MSTDKGHUSHAGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-phenylpentanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5-phenylpentanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(5-phenylpentanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.696128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74631417
• LogD (pH = 7.4): 1.0182649
• Log P: 1.7245904
• 摩尔折射率: 103.5484 cm^3
• 极化性: 40.36121 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5