1-methyl-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 839587
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H29N5O2/c1-15-19-9-11-22(15)10-3-4-17(25)23-13-12-21(2)18(14-23)6-5-16(24)20-8-7-18/h9,11H,3-8,10,12-14H2,1-2H3,(H,20,24)
• InChIKey: ZJYGRWKATFKRJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.49875
• LogD (pH = 7.4): -1.9663283
• Log P: -1.0149357
• 摩尔折射率: 96.269 cm^3
• 极化性: 37.19143 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4