2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 784904
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)COc1c(c(ccc1)C)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)C1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-4-3-5-16(14(13)2)26-12-17(24)23-10-8-20(9-11-23)19(25)21-18(22-20)15-6-7-15/h3-5,15H,6-12H2,1-2H3,(H,21,22,25)
• InChIKey: SRQJILAWGNERMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2,3-dimethylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-cyclopropyl-8-[(2,3-dimethylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.18438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6971036
• LogD (pH = 7.4): 1.7013221
• Log P: 1.7013768
• 摩尔折射率: 97.6323 cm^3
• 极化性: 37.608337 Å^3
• 极化表面积: 71.0 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: 1
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4