N-ethyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 432114
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H29N3O3/c1-4-21(12-16-6-5-15(2)25-16)18(24)13-22-14-19(11-17(22)23)7-9-20(3)10-8-19/h5-6H,4,7-14H2,1-3H3
• InChIKey: WAEGSURCJXALNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.413198
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0607457
• LogD (pH = 7.4): -1.425602
• Log P: 0.08962601
• 摩尔折射率: 97.1512 cm^3
• 极化性: 37.238873 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5