[(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 824498
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)26-21-6-5-17(9-18(21)14-24)10-23-12-19(20(13-23)15-25)11-22-7-3-4-8-22/h5-6,9,16,19-20,24-25H,3-4,7-8,10-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: YNSLKJDCNQTNAA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.600075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9782987
• LogD (pH = 7.4): -1.6545104
• Log P: 1.2230479
• 摩尔折射率: 106.459 cm^3
• 极化性: 41.453163 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 1.02
• LOG S: -1.71
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8