7-(2-hydroxyethyl)-2-(5-methyl-2-phenylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 817707
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H26N2O4/c1-16-14-18(19(28-16)17-6-3-2-4-7-17)20(26)24-11-9-22(15-24)8-5-10-23(12-13-25)21(22)27/h2-4,6-7,14,25H,5,8-13,15H2,1H3
• InChIKey: BISWBQFNLZVVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(5-methyl-2-phenylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(5-methyl-2-phenylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(5-methyl-2-phenyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4400783
• LogD (pH = 7.4): 1.4400786
• Log P: 1.4400786
• 摩尔折射率: 106.5118 cm^3
• 极化性: 41.53465 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4