2-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 784874
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-21-6-8-22(9-7-21)13-18-14-23(15-19(18)16-25)12-17-2-4-20(5-3-17)26-11-10-24/h2-5,18-19,24-25H,6-16H2,1H3/t18-,19-/m1/s1
• InChIKey: GUBACNLAOVVNOZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 14.931018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.7970085
• LogD (pH = 7.4): -2.5801692
• Log P: -0.03176524
• 摩尔折射率: 105.2771 cm^3
• 极化性: 41.143543 Å^3
• 极化表面积: 59.41 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: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: 0.03
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 8