[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 760414
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H26F2N2O3/c1-24-17-3-2-16(19)18(20)15(17)11-22-9-13(14(10-22)12-23)8-21-4-6-25-7-5-21/h2-3,13-14,23H,4-12H2,1H3/t13-,14-/m1/s1
• InChIKey: KOHFOJYXXIXASJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2,3-difluoro-6-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): -1.9292384
• LogD (pH = 7.4): 0.20629062
• Log P: 0.8781206
• 摩尔折射率: 92.442 cm^3
• 极化性: 35.40163 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: 0.37
• LOG S: -1.11
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6