2-[3-(dimethylamino)propyl]-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 346490
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C19H34N6O/c1-4-24-16-20-21-17(24)14-23-12-8-19(9-13-23)7-6-18(26)25(15-19)11-5-10-22(2)3/h16H,4-15H2,1-3H3
• InChIKey: JPYZHEZKYRLSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.4240513
• LogD (pH = 7.4): -2.598662
• Log P: -0.547481
• 摩尔折射率: 106.7906 cm^3
• 极化性: 40.29321 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7