8-(1H-imidazol-4-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 390209
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc[nH]c1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-4-2-3-16(9-18)12-24-14-20(10-19(24)25)5-7-23(8-6-20)13-17-11-21-15-22-17/h2-4,9,11,15H,5-8,10,12-14H2,1H3,(H,21,22)
• InChIKey: YKZJSSFHGFYWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-4-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1H-imidazol-4-ylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(1H-imidazol-4-ylmethyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0263968
• LogD (pH = 7.4): 0.4871679
• Log P: 0.884421
• 摩尔折射率: 100.6702 cm^3
• 极化性: 38.94174 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5