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

• ChemBase编号: 589693
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C20H30N4O2/c1-16-21-9-13-22(16)10-2-4-18(25)24-12-8-20(15-24)7-3-11-23(19(20)26)14-17-5-6-17/h9,13,17H,2-8,10-12,14-15H2,1H3
• InChIKey: IGYBGQALIMYYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(2-methylimidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): -0.43484136
• LogD (pH = 7.4): 0.33300278
• Log P: 0.5780697
• 摩尔折射率: 100.0597 cm^3
• 极化性: 38.614784 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: 0.87
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6