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

• ChemBase编号: 847475
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H22ClFN2O3/c18-15-5-12(6-16(19)7-15)17(23)21-9-13(14(10-21)11-22)8-20-1-3-24-4-2-20/h5-7,13-14,22H,1-4,8-11H2/t13-,14-/m1/s1
• InChIKey: VCJDCOZSGGPEEJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-chloro-5-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): -0.7561053
• LogD (pH = 7.4): 0.67580724
• Log P: 0.85373026
• 摩尔折射率: 90.8963 cm^3
• 极化性: 34.596786 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: -0.39
• LOG S: -2.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4