N-(3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 717968
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1c(c(NC(=O)c2occc2)ccc1)C)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H27N3O3/c1-16-17(4-2-5-18(16)24-20(26)19-6-3-15-28-19)21(27)25-13-9-22(10-14-25)7-11-23-12-8-22/h2-6,15,23H,7-14H2,1H3,(H,24,26)
• InChIKey: MGOGXCWHNKQPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[3-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.080256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99658114
• LogD (pH = 7.4): -0.52131385
• Log P: 1.8714468
• 摩尔折射率: 110.2913 cm^3
• 极化性: 41.05429 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3