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

• ChemBase编号: 775787
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(cnc1)CCOC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: COCCn1cncc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-8-24-9-7-20(6-5-19(24)26)16-23(11-10-22(20)2)15-18-14-21-17-25(18)12-13-27-3/h4,14,17H,1,5-13,15-16H2,2-3H3
• InChIKey: FFSMPJWNVHQBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-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): -3.3490758
• LogD (pH = 7.4): -1.3487513
• Log P: -0.01271901
• 摩尔折射率: 108.1968 cm^3
• 极化性: 41.62153 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.8
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7