[(3R,4R)-1-[(2-propoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 577260
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H32N2O2/c1-2-11-24-20-8-4-3-7-17(20)12-22-14-18(19(15-22)16-23)13-21-9-5-6-10-21/h3-4,7-8,18-19,23H,2,5-6,9-16H2,1H3/t18-,19-/m1/s1
• InChIKey: AOZUXMAKGLTWPX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-propoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-propoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-propoxybenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0795906
• LogD (pH = 7.4): -0.7391516
• Log P: 2.096345
• 摩尔折射率: 99.7483 cm^3
• 极化性: 39.009525 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8