N-methyl-5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide

• ChemBase编号: 402461
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(C(=O)NC)cc1)CC2)Cc1ncccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-23-21(28)19-6-5-18(29-19)15-25-12-9-22(10-13-25)8-7-20(27)26(16-22)14-17-4-2-3-11-24-17/h2-6,11H,7-10,12-16H2,1H3,(H,23,28)
• InChIKey: IVHARJIWSCIDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9186332
• LogD (pH = 7.4): -0.15620828
• Log P: 0.44202262
• 摩尔折射率: 109.9398 cm^3
• 极化性: 42.114048 Å^3
• 极化表面积: 78.68 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: 0.01
• LOG S: -2.11
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5