9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 408253
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1c([nH]nc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C17H30N6O2/c1-14-18-15(20-19-14)12-22-9-8-21(2)17(13-22)5-4-16(24)23(7-6-17)10-11-25-3/h4-13H2,1-3H3,(H,18,19,20)
• InChIKey: UDXYNZZBUUJRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.844322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5612626
• LogD (pH = 7.4): -1.8174105
• Log P: -1.2991188
• 摩尔折射率: 98.118 cm^3
• 极化性: 37.31704 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.67
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 5