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

• ChemBase编号: 530281
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)23-11-5-7-19(18(23)25)8-12-22(14-19)17(24)6-4-10-21-13-9-20-16(21)3/h9,13,15H,4-8,10-12,14H2,1-3H3
• InChIKey: XFGMQHCIIVNTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[4-(2-methylimidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -0.44203487
• LogD (pH = 7.4): 0.3258085
• Log P: 0.5708754
• 摩尔折射率: 97.2851 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5