N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 703587
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C21H25N3O3/c1-15-16(5-2-6-17(15)23-19(25)18-7-3-12-27-18)20(26)24-11-9-21(14-24)8-4-10-22-13-21/h2-3,5-7,12,22H,4,8-11,13-14H2,1H3,(H,23,25)
• InChIKey: AOZMMIZHUBCXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[3-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.04992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1227565
• LogD (pH = 7.4): -0.5065381
• Log P: 1.767196
• 摩尔折射率: 105.3823 cm^3
• 极化性: 39.215714 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: 1.93
• LOG S: -3.53
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3