2-ethyl-8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 865964
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(o2)Cn2cncc2)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-2-23-13-20(8-6-18(23)25)7-3-10-24(14-20)19(26)17-5-4-16(27-17)12-22-11-9-21-15-22/h4-5,9,11,15H,2-3,6-8,10,12-14H2,1H3
• InChIKey: LUONTLZEVZGFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): -0.047752135
• LogD (pH = 7.4): 0.41683295
• Log P: 0.47842392
• 摩尔折射率: 101.419 cm^3
• 极化性: 38.253788 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4