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

• ChemBase编号: 750384
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc[nH]1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H23N5O2/c1-11-13(18-10-17-11)14(22)20-8-7-19(2)15(9-20)4-3-12(21)16-6-5-15/h10H,3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: UHXCVDLGOJZGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5-methyl-3H-imidazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 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: 10.919723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0009427
• LogD (pH = 7.4): -2.192649
• Log P: -1.6563796
• 摩尔折射率: 83.1178 cm^3
• 极化性: 31.484056 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.6
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1