[(2S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 342116
• 分子式: C15H22F2N2O2
• 平均质量: 300.3441864
• 单一同位素质量: 300.16493439
• SMILES: c1(CN2C[C@@H](C[C@H]2CO)N(C)C)c(c(ccc1OC)F)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(OC)ccc(c1F)F)N(C)C
• InChI: InChI=1S/C15H22F2N2O2/c1-18(2)10-6-11(9-20)19(7-10)8-12-14(21-3)5-4-13(16)15(12)17/h4-5,10-11,20H,6-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: LQBSUHCQVOFKIA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-(2,3-difluoro-6-methoxybenzyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8909683
• LogD (pH = 7.4): -0.36620638
• Log P: 1.3788866
• 摩尔折射率: 78.0449 cm^3
• 极化性: 29.89275 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5