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

• ChemBase编号: 600595
• 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)CN1CCOCC1)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1CC
• InChI: InChI=1S/C19H30N2O2/c1-2-16-5-3-4-6-17(16)11-21-13-18(19(14-21)15-22)12-20-7-9-23-10-8-20/h3-6,18-19,22H,2,7-15H2,1H3/t18-,19-/m1/s1
• InChIKey: LEWFFQZXVNTZIZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.103024 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.437502
• LogD (pH = 7.4): -0.69399214
• Log P: 1.7083781
• 摩尔折射率: 95.1882 cm^3

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.63