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

• ChemBase编号: 360510
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1ccc(cc1)OCCCN(C)C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)CN([C@H]1COC[C@@H]1O)C)C
• InChI: InChI=1S/C17H28N2O3/c1-18(2)9-4-10-22-15-7-5-14(6-8-15)11-19(3)16-12-21-13-17(16)20/h5-8,16-17,20H,4,9-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: BIXRNXFYGRFTDG-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7322574
• LogD (pH = 7.4): -1.5112523
• Log P: 1.0465072
• 摩尔折射率: 88.6556 cm^3
• 极化性: 34.892807 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.31
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8