4-[2-(2,5-dimethylphenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 357786
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H33N3O2/c1-5-24-11-10-22(9-8-20(24)26)16-25(13-12-23(22)4)21(27)15-19-14-17(2)6-7-18(19)3/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: WVENLDJDPCCJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dimethylphenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2,5-dimethylphenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,5-dimethylphenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.59
• 极化表面积: 43.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25864315
• LogD (pH = 7.4): 1.4672754
• Log P: 1.9982113
• 摩尔折射率: 109.4731 cm^3
• 极化性: 42.122753 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3