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

• ChemBase编号: 655049
• 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(Cc1ncc[nH]1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O2/c1-26-17-4-2-3-16(11-17)13-24-15-20(12-19(24)25)5-9-23(10-6-20)14-18-21-7-8-22-18/h2-4,7-8,11H,5-6,9-10,12-15H2,1H3,(H,21,22)
• InChIKey: DNSLGZVKRHEXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59949833
• LogD (pH = 7.4): 0.69664395
• Log P: 0.87611556
• 摩尔折射率: 100.5194 cm^3
• 极化性: 38.942528 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: 1.41
• LOG S: -2.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5