[(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 495848
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C16H22ClFN2O2/c1-3-19(2)7-12-8-20(9-13(12)10-21)16(22)11-4-5-15(18)14(17)6-11/h4-6,12-13,21H,3,7-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: YFHSSEUWUYSUND-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)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): -1.9506955
• LogD (pH = 7.4): -0.649483
• Log P: 1.4290386
• 摩尔折射率: 86.5704 cm^3
• 极化性: 32.764797 Å^3
• 极化表面积: 43.78 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: 1.05
• LOG S: -2.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5