2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637128
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-3-10-22-12-5-7-19(18(22)25)8-13-23(15-19)17(24)6-4-11-21-14-9-20-16(21)2/h9,14H,3-8,10-13,15H2,1-2H3
• InChIKey: MKYBFHDRAWHYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(2-methylimidazol-1-yl)butanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-7-propyl-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): -0.33608764
• LogD (pH = 7.4): 0.43175587
• Log P: 0.6768227
• 摩尔折射率: 97.3903 cm^3
• 极化性: 37.49985 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6