[(3R,4R)-1-(5-chloro-2-fluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 573976
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C17H22ClFN2O3/c18-14-1-2-16(19)15(7-14)17(23)21-9-12(13(10-21)11-22)8-20-3-5-24-6-4-20/h1-2,7,12-13,22H,3-6,8-11H2/t12-,13-/m1/s1
• InChIKey: PTOOUKUAHXFVOO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-fluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-fluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-chloro-2-fluorobenzoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72581017
• LogD (pH = 7.4): 0.68613034
• Log P: 0.85373026
• 摩尔折射率: 90.8963 cm^3
• 极化性: 34.59048 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4