N-[(4-fluorophenyl)methyl]-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propanamide

• ChemBase编号: 368812
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C12(CCN(CCC(=O)NCc3ccc(F)cc3)CC1)OCCCC2O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H27FN2O3/c20-16-5-3-15(4-6-16)14-21-18(24)7-10-22-11-8-19(9-12-22)17(23)2-1-13-25-19/h3-6,17,23H,1-2,7-14H2,(H,21,24)
• InChIKey: AJPXYXTXSBUONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.936061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3137305
• LogD (pH = 7.4): -0.6882759
• Log P: 0.84949136
• 摩尔折射率: 94.1886 cm^3
• 极化性: 36.53854 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5