5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 783389
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(oc(cc1)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C(=O)NC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1ccc(o1)C(=O)NC)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-3-26-16-20(19-7-5-4-6-8-19)15-24(18-26)11-13-27(14-12-24)17-21-9-10-22(29-21)23(28)25-2/h4-10,20H,3,11-18H2,1-2H3,(H,25,28)
• InChIKey: BQIPPBLYANFOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.012544
• LogD (pH = 7.4): -0.3030753
• Log P: 2.6612349
• 摩尔折射率: 117.696 cm^3
• 极化性: 45.084377 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 3.02
• LOG S: -4.66
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5