2-[(3-methoxyphenyl)methyl]-8-(oxolane-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 842696
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1OCCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-5-2-4-16(12-17)14-23-15-21(13-19(23)24)7-9-22(10-8-21)20(25)18-6-3-11-27-18/h2,4-5,12,18H,3,6-11,13-15H2,1H3
• InChIKey: IWOBNOGUMSILMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(oxolane-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(oxolane-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(tetrahydro-2-furanylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.953133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86747235
• LogD (pH = 7.4): 0.8674725
• Log P: 0.8674725
• 摩尔折射率: 101.6359 cm^3
• 极化性: 39.56567 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4