3-methyl-8-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858211
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-23-14-21(28-20(23)26)9-11-25(12-10-21)13-15-7-8-18(27-15)19-22-16-5-3-4-6-17(16)24(19)2/h3-8H,9-14H2,1-2H3
• InChIKey: NNAWEVCGOKOIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6033737
• LogD (pH = 7.4): 1.1772231
• Log P: 2.0548303
• 摩尔折射率: 115.0444 cm^3
• 极化性: 42.090622 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.06
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 3