9-ethyl-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 733242
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(cnc1)CCOC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COCCn1cncc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C19H33N5O2/c1-4-23-8-7-19(6-5-18(23)25)15-22(10-9-21(19)2)14-17-13-20-16-24(17)11-12-26-3/h13,16H,4-12,14-15H2,1-3H3
• InChIKey: GDRPRQQTKGEKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-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): -3.7018213
• LogD (pH = 7.4): -1.6966382
• Log P: -0.38716087
• 摩尔折射率: 103.7827 cm^3
• 极化性: 40.024376 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.46
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6