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

• ChemBase编号: 631253
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)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)c1ccc(cc1C)F
• InChI: InChI=1S/C19H30FN3O2/c1-14-9-17(20)5-6-18(14)19(25)23-11-15(16(12-23)13-24)10-22(4)8-7-21(2)3/h5-6,9,15-16,24H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: PJHWNEYTYQLNLK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.67709
• LogD (pH = 7.4): -1.0612795
• Log P: 1.000252
• 摩尔折射率: 100.0773 cm^3
• 极化性: 37.788315 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7