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

• ChemBase编号: 722637
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)C1OCCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H26N2O4/c1-19-13-18(24-17(19)21)7-9-20(10-8-18)12-14-5-6-16(23-14)15-4-2-3-11-22-15/h5-6,15H,2-4,7-13H2,1H3
• InChIKey: NXYNRLRCDGLCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-(oxan-2-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[5-(oxan-2-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[5-(tetrahydro-2H-pyran-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): -0.99481535
• LogD (pH = 7.4): 0.7414223
• Log P: 1.3060356
• 摩尔折射率: 89.5149 cm^3
• 极化性: 34.93357 Å^3
• 极化表面积: 55.15 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: 1.68
• LOG S: -2.06
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3