[(3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 643333
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22-5-7-23(8-6-22)9-13-10-24(11-14(13)12-25)19(26)17-16(27-2)4-3-15(20)18(17)21/h3-4,13-14,25H,5-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BZQDXAJMJUNCNV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2,3-difluoro-6-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)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): -2.543964
• LogD (pH = 7.4): -0.7854759
• Log P: 0.3003363
• 摩尔折射率: 99.7467 cm^3
• 极化性: 37.580364 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5