4-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 644536
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(ccn1)COC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COCn1ccnc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H27N5O2/c1-19-9-10-20(11-14-17-7-8-21(14)13-23-2)12-16(19)4-3-15(22)18-6-5-16/h7-8H,3-6,9-13H2,1-2H3,(H,18,22)
• InChIKey: KUBDWLKMJQRQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1145945
• LogD (pH = 7.4): -2.164523
• Log P: -0.7043786
• 摩尔折射率: 88.3964 cm^3
• 极化性: 34.58688 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.86
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4