N-(furan-3-ylmethyl)-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 417208
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C17H25N3O3/c1-18-6-4-17(5-7-18)9-15(21)20(13-17)11-16(22)19(2)10-14-3-8-23-12-14/h3,8,12H,4-7,9-11,13H2,1-2H3
• InChIKey: HOPNUAMBKZKOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.464314
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.537116
• LogD (pH = 7.4): -1.9019724
• Log P: -0.38674438
• 摩尔折射率: 87.3754 cm^3
• 极化性: 33.64002 Å^3
• 极化表面积: 57.0 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: 0.51
• LOG S: -1.97
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4