2-(cyclopropylmethyl)-8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 634684
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cn1c(ncc1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-2-17-21-9-11-22(17)13-19(26)23-10-3-7-20(14-23)8-6-18(25)24(15-20)12-16-4-5-16/h9,11,16H,2-8,10,12-15H2,1H3
• InChIKey: OJMWQCIUJOYYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(2-ethylimidazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14097343
• LogD (pH = 7.4): 0.6662144
• Log P: 0.84147334
• 摩尔折射率: 99.6274 cm^3
• 极化性: 38.613743 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: 1.28
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5