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

• ChemBase编号: 389399
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1ccc(CCC(O)(C)C)cc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO3/c1-4-19(16-12-22-13-17(16)20)11-15-7-5-14(6-8-15)9-10-18(2,3)21/h5-8,16-17,20-21H,4,9-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: JHJSPVVXAWPFQS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{ethyl[4-(3-hydroxy-3-methylbutyl)benzyl]amino}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.734115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7171269
• LogD (pH = 7.4): 1.0366915
• Log P: 2.145414
• 摩尔折射率: 89.2854 cm^3
• 极化性: 35.073944 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.2
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7