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

• ChemBase编号: 506523
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H31N3O3/c1-4-23-12-11-21(10-9-19(23)25)16-24(14-13-22(21)2)20(26)15-17-7-5-6-8-18(17)27-3/h5-8H,4,9-16H2,1-3H3
• InChIKey: QRTWWDZUJHZTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4095244
• LogD (pH = 7.4): 0.30767527
• Log P: 0.8136972
• 摩尔折射率: 105.8539 cm^3
• 极化性: 41.113213 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4