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

• ChemBase编号: 706675
• 分子式: C17H23ClF2N2O2
• 平均质量: 360.8265264
• 单一同位素质量: 360.14161211
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C17H23ClF2N2O2/c18-15-1-2-16(19)14(17(15)20)10-22-8-12(13(9-22)11-23)7-21-3-5-24-6-4-21/h1-2,12-13,23H,3-11H2/t12-,13-/m1/s1
• InChIKey: GFRNHQFZDWHTGB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-chloro-2,6-difluorobenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88449347
• LogD (pH = 7.4): 1.0937924
• Log P: 1.6398365
• 摩尔折射率: 90.7836 cm^3
• 极化性: 34.808334 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5