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

• ChemBase编号: 605867
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C1(C(=O)N(CC2CCN(Cc3oc(cc3)C)CC2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: CN(C(=O)C1CC(=O)OC21CCCC2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H32N2O4/c1-16-5-6-18(27-16)15-24-11-7-17(8-12-24)14-23(2)21(26)19-13-20(25)28-22(19)9-3-4-10-22/h5-6,17,19H,3-4,7-15H2,1-2H3
• InChIKey: HCXRMOPRAVKVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-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: 18.2933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91321695
• LogD (pH = 7.4): 0.84603864
• Log P: 1.9187714
• 摩尔折射率: 106.7347 cm^3
• 极化性: 41.593693 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.54
• LOG S: -3.35
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5