1-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 361471
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: C12(N(CCN(C1)Cc1nc([nH]c1)CCCC)C)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C2(C1)CCN(CC2)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C22H39N5O/c1-6-7-8-19-23-15-18(24-19)16-26-14-13-25(5)22(17-26)9-11-27(12-10-22)20(28)21(2,3)4/h15H,6-14,16-17H2,1-5H3,(H,23,24)
• InChIKey: NAJCGRQODCMYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2,2-dimethylpropan-1-one
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-9-(2,2-dimethylpropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.286626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1511639
• LogD (pH = 7.4): 1.3607429
• Log P: 2.4145076
• 摩尔折射率: 114.6673 cm^3
• 极化性: 44.85768 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.33
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6