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

• ChemBase编号: 725657
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H26ClFN2O2/c20-17-9-14(5-6-18(17)21)19(25)23-11-15(16(12-23)13-24)10-22-7-3-1-2-4-8-22/h5-6,9,15-16,24H,1-4,7-8,10-13H2/t15-,16-/m1/s1
• InChIKey: VUIMMOGCWDRSBH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0663683
• LogD (pH = 7.4): 0.023466164
• Log P: 2.3671656
• 摩尔折射率: 98.5648 cm^3
• 极化性: 37.54316 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4