7-(cyclopropylmethyl)-2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 701542
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-15(2)23(13-20-14)11-17(24)22-9-7-19(12-22)6-3-8-21(18(19)25)10-16-4-5-16/h13,16H,3-12H2,1-2H3
• InChIKey: STIFBSCCDNWEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6906875
• LogD (pH = 7.4): 0.111995265
• Log P: 0.2602625
• 摩尔折射率: 95.9058 cm^3
• 极化性: 36.7018 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4