(3R,4S)-4-({[3-(cyclopentyloxy)phenyl]methyl}(methyl)amino)oxolan-3-ol

• ChemBase编号: 427972
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(OC2CCCC2)ccc1)C
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C17H25NO3/c1-18(16-11-20-12-17(16)19)10-13-5-4-8-15(9-13)21-14-6-2-3-7-14/h4-5,8-9,14,16-17,19H,2-3,6-7,10-12H2,1H3/t16-,17-/m0/s1
• InChIKey: SONHKOPBBDZAQB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[3-(cyclopentyloxy)phenyl]methyl}(methyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[3-(cyclopentyloxy)phenyl]methyl}(methyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[[3-(cyclopentyloxy)benzyl](methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.74434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053303346
• LogD (pH = 7.4): 1.6977034
• Log P: 2.322605
• 摩尔折射率: 82.1843 cm^3
• 极化性: 32.636726 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.53
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5