7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 644105
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3oc(cc3)C)CC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C23H32N2O3/c1-18-8-9-20(28-18)15-25-13-11-23(17-25)10-5-12-24(16-23)14-19-6-4-7-21(26-2)22(19)27-3/h4,6-9H,5,10-17H2,1-3H3
• InChIKey: MKRQXDJUTDXHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(5-methyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5311033
• LogD (pH = 7.4): 1.157091
• Log P: 3.1313634
• 摩尔折射率: 112.4619 cm^3
• 极化性: 43.59521 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.13
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 4