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

• ChemBase编号: 638015
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-23-19-7-5-6-16(10-19)11-21-13-17(18(14-21)15-22)12-20-8-3-4-9-20/h5-7,10,17-18,22H,2-4,8-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XCXMYGIGAMHQJT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-ethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-ethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-ethoxybenzyl)-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): -3.7681239
• LogD (pH = 7.4): -1.3669317
• Log P: 1.5738226
• 摩尔折射率: 95.2243 cm^3
• 极化性: 37.164852 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.85
• LOG S: -2.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7