[(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 581141
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)F
• InChI: InChI=1S/C18H27FN2O3/c1-23-17-2-3-18(19)14(8-17)9-21-11-15(16(12-21)13-22)10-20-4-6-24-7-5-20/h2-3,8,15-16,22H,4-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: NIVPMJLVBJFFLF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.723199
• LogD (pH = 7.4): -0.35550174
• Log P: 0.7354187
• 摩尔折射率: 92.2256 cm^3
• 极化性: 35.68018 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.97
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6