1-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 656009
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C12(N(CCN(C1)CCCn1c(ncc1)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCCn1ccnc1C)CCN2C
• InChI: InChI=1S/C20H33N5O/c1-4-10-25-13-8-20(7-6-19(25)26)17-23(16-15-22(20)3)11-5-12-24-14-9-21-18(24)2/h4,9,14H,1,5-8,10-13,15-17H2,2-3H3
• InChIKey: AIAVVRSDVUIRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8729784
• LogD (pH = 7.4): -1.6818622
• Log P: 0.3745276
• 摩尔折射率: 106.0583 cm^3
• 极化性: 40.85411 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.75
• LOG S: -2.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6