8-[2-(2,3-dimethoxyphenyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743232
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2cccc(c2OC)OC)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-4-22-14-21(11-9-18(22)24)10-6-12-23(15-21)19(25)13-16-7-5-8-17(26-2)20(16)27-3/h5,7-8H,4,6,9-15H2,1-3H3
• InChIKey: ITIJGAGRVNRNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3333195
• LogD (pH = 7.4): 1.3333199
• Log P: 1.3333199
• 摩尔折射率: 103.6643 cm^3
• 极化性: 40.274273 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5