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

• ChemBase编号: 451698
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cocc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-4-2-3-17(11-19)14-23-16-21(12-20(23)24)6-8-22(9-7-21)13-18-5-10-26-15-18/h2-5,10-11,15H,6-9,12-14,16H2,1H3
• InChIKey: FHVDOOABZQAQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69713634
• LogD (pH = 7.4): 1.0714474
• Log P: 2.0616646
• 摩尔折射率: 100.751 cm^3
• 极化性: 38.98987 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5