[(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 703486
• 分子式: C17H26F2N4O2
• 平均质量: 356.4107464
• 单一同位素质量: 356.20238253
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H26F2N4O2/c1-21(2)4-5-22(3)8-12-9-23(10-13(12)11-24)17(25)16-15(19)6-14(18)7-20-16/h6-7,12-13,24H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: NIEZYKZYDFPRRK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.879631
• LogD (pH = 7.4): -2.263821
• Log P: -0.2022896
• 摩尔折射率: 92.7236 cm^3
• 极化性: 34.89843 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7