[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 332373
• 分子式: C19H28ClFN2O
• 平均质量: 354.8898232
• 单一同位素质量: 354.18741943
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H28ClFN2O/c20-19-9-18(21)6-5-15(19)10-23-12-16(17(13-23)14-24)11-22-7-3-1-2-4-8-22/h5-6,9,16-17,24H,1-4,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: HZPIKALWGWXTEF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3855358
• LogD (pH = 7.4): 0.09607124
• Log P: 3.0105698
• 摩尔折射率: 98.2357 cm^3
• 极化性: 38.009308 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.12
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5