2-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 835450
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: C(=O)(Nc1cc(ccc1C)F)C(NC1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CC(C(=O)Nc1cc(F)ccc1C)NC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H30FN3O/c1-14-3-4-16(21)13-18(14)24-19(25)15(2)23-17-5-7-20(8-6-17)9-11-22-12-10-20/h3-4,13,15,17,22-23H,5-12H2,1-2H3,(H,24,25)
• InChIKey: XRZZJULJEQUIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-{3-azaspiro[5.5]undecan-9-ylamino}-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-(3-azaspiro[5.5]undec-9-ylamino)-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.980548
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.0895638
• LogD (pH = 7.4): -1.1629678
• Log P: 3.1906867
• 摩尔折射率: 100.0749 cm^3
• 极化性: 38.475163 Å^3
• 极化表面积: 53.16 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: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.2
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4