(1R,3S)-7-[2-(4-fluorophenoxy)ethyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 698913
• 分子式: C18H26FNO3
• 平均质量: 323.4023432
• 单一同位素质量: 323.18967192
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)CCOc1ccc(cc1)F)O
• InChI: InChI=1S/C18H26FNO3/c1-17(22-2)13-16(21)18(17)7-9-20(10-8-18)11-12-23-15-5-3-14(19)4-6-15/h3-6,16,21H,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DXSCYBRRKZNNRS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-(4-fluorophenoxy)ethyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[2-(4-fluorophenoxy)ethyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[2-(4-fluorophenoxy)ethyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.58
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.38

JChem

• 摩尔折射率: 87.098 cm^3
• 极化性: 34.15563 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.664741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1476556
• LogD (pH = 7.4): 0.5898812
• Log P: 1.7844832