1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 421099
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)c(nc[nH]1)C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-22-9-7-18(6-5-15(22)24)12-23(11-10-21(18)3)17(25)16-14(2)19-13-20-16/h4,13H,1,5-12H2,2-3H3,(H,19,20)
• InChIKey: XOQUIOPVWJDTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5-methyl-3H-imidazole-4-carbonyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.919757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8553166
• LogD (pH = 7.4): -1.104355
• Log P: -0.70145375
• 摩尔折射率: 97.1772 cm^3
• 极化性: 36.742546 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3