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

• ChemBase编号: 679204
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H24N2O4/c1-22-11-4-9-21(20(22)25)10-12-23(14-21)19(24)18-8-7-17(27-18)15-5-3-6-16(13-15)26-2/h3,5-8,13H,4,9-12,14H2,1-2H3
• InChIKey: UZCQRBGANNBYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6929489
• LogD (pH = 7.4): 1.6929492
• Log P: 1.6929492
• 摩尔折射率: 101.4105 cm^3
• 极化性: 39.828587 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3