[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 738361
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C[C@H]2[C@H](CN(C2)C/C=C/c2ccc(cc2)OC)CO)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H34N2O3/c1-17-11-24(12-18(2)27-17)14-20-13-23(15-21(20)16-25)10-4-5-19-6-8-22(26-3)9-7-19/h4-9,17-18,20-21,25H,10-16H2,1-3H3/b5-4+/t17-,18+,20-,21+/m0/s1
• InChIKey: UJJYYDHJKPUZRD-VQPCMXCISA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3935285
• LogD (pH = 7.4): 0.27176312
• Log P: 2.0357826
• 摩尔折射率: 111.1654 cm^3
• 极化性: 43.21322 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.6
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7