N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 501093
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H30N2O4/c1-15-4-5-17(26-15)14-23-10-6-16(7-11-23)13-22-20(25)18-12-19(24)27-21(18)8-2-3-9-21/h4-5,16,18H,2-3,6-14H2,1H3,(H,22,25)
• InChIKey: WATWVPPFIZDFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1969446
• LogD (pH = 7.4): 0.5506753
• Log P: 1.6950953
• 摩尔折射率: 101.838 cm^3
• 极化性: 39.757107 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.99
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5