7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 827002
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: c1(CN2CC3(CN(Cc4oc(cc4)COC)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C23H31FN2O3/c1-27-15-21-5-4-20(29-21)14-26-11-9-23(17-26)8-3-10-25(16-23)13-18-12-19(28-2)6-7-22(18)24/h4-7,12H,3,8-11,13-17H2,1-2H3
• InChIKey: QXCIKMVXTWVPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-{[5-(methoxymethyl)-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): -1.1319675
• LogD (pH = 7.4): 1.4407846
• Log P: 3.0279531
• 摩尔折射率: 112.51 cm^3
• 极化性: 43.33743 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.97
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 5