1,9-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 328746
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(=O)CCc2n(cnn2)C)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H28N6O2/c1-20-9-8-17(7-6-15(20)24)12-23(11-10-22(17)3)16(25)5-4-14-19-18-13-21(14)2/h13H,4-12H2,1-3H3
• InChIKey: LZJDHJIDDIPGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2352166
• LogD (pH = 7.4): -2.4979982
• Log P: -1.9305059
• 摩尔折射率: 96.7362 cm^3
• 极化性: 36.33282 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.59
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3