N-[2-(4-fluorophenyl)ethyl]-2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]acetamide

• ChemBase编号: 354998
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC(=O)NCCc1ccc(F)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CC(=O)NCCc1ccc(cc1)F)O
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-12-16(23)19(17)7-10-22(11-8-19)13-18(24)21-9-6-14-2-4-15(20)5-3-14/h2-5,16-17,23H,6-13H2,1H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: IGWCONCMIVADOY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.487318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1898288
• LogD (pH = 7.4): 0.43295193
• Log P: 0.76770794
• 摩尔折射率: 94.0787 cm^3
• 极化性: 36.54051 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6