7-[(2,3-difluorophenyl)methyl]-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 694955
• 分子式: C22H26F2N2O3
• 平均质量: 404.4502464
• 单一同位素质量: 404.19114914
• SMILES: N1(C(=O)c2oc(cc2)COC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O3/c1-28-13-17-6-7-19(29-17)21(27)26-11-9-22(15-26)8-3-10-25(14-22)12-16-4-2-5-18(23)20(16)24/h2,4-7H,3,8-15H2,1H3
• InChIKey: NQPDSDDOQSKYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[5-(methoxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8805049
• LogD (pH = 7.4): 2.4283016
• Log P: 2.684922
• 摩尔折射率: 106.5923 cm^3
• 极化性: 40.03572 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: 2.7
• LOG S: -3.92
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4