(3R,4S)-4-{ethyl[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}oxolan-3-ol

• ChemBase编号: 623788
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)CC)c(cc2c(c1)CCC2)OC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C17H25NO3/c1-3-18(15-10-21-11-16(15)19)9-14-7-12-5-4-6-13(12)8-17(14)20-2/h7-8,15-16,19H,3-6,9-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: QRQJKUQRGZPXOJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{ethyl[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{ethyl[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}oxolan-3-ol
• 别名: (3R*,4S*)-4-{ethyl[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11153866
• LogD (pH = 7.4): 1.8280957
• Log P: 2.3323965
• 摩尔折射率: 83.4009 cm^3
• 极化性: 32.480446 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: 2.75
• LOG S: -2.67
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5