3-methyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 377743
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c3oc(cc3)C)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-6-7-17(23-14)16-5-3-4-15(10-16)11-21-9-8-19(13-21)12-20(2)18(22)24-19/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: GWTMVLGOUCQNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(5-methyl-2-furyl)benzyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.43041497
• LogD (pH = 7.4): 1.3311055
• Log P: 2.3869514
• 摩尔折射率: 91.6786 cm^3
• 极化性: 36.60563 Å^3
• 极化表面积: 45.92 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: 3.02
• LOG S: -3.15
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3