4-[(2-butyl-1H-imidazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 491878
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(c[nH]c1CCCC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H33N5O/c1-4-5-6-17-20-13-16(21-17)14-24-12-11-23(3)19(15-24)8-7-18(25)22(2)10-9-19/h13H,4-12,14-15H2,1-3H3,(H,20,21)
• InChIKey: HSKUSTTUKXZCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2866335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9182706
• LogD (pH = 7.4): -0.4468504
• Log P: 0.9535393
• 摩尔折射率: 100.9638 cm^3
• 极化性: 39.330437 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.28
• LOG S: -3.28
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5