2-ethyl-1-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 343445
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ccn1)CC)CN1CC2(N(CC1)C)CCN(C(=O)C(CC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1nccn1CC)CC
• InChI: InChI=1S/C21H37N5O/c1-5-18(6-2)20(27)26-11-8-21(9-12-26)17-24(15-14-23(21)4)16-19-22-10-13-25(19)7-3/h10,13,18H,5-9,11-12,14-17H2,1-4H3
• InChIKey: IYHFBCLFRKUXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{4-[(1-ethylimidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-(2-ethylbutanoyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4888074
• LogD (pH = 7.4): 0.6519692
• Log P: 1.6070713
• 摩尔折射率: 110.5932 cm^3
• 极化性: 43.012493 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: 2.35
• LOG S: -3.94
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6