2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 533897
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-23-5-2-6-24(8-7-23)11-16-12-25(13-17(16)14-26)20(27)10-15-3-4-18(21)19(22)9-15/h3-4,9,16-17,26H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: AIIQUCHXJBOXBW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3,4-difluorophenyl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.140687
• LogD (pH = 7.4): -1.6003997
• Log P: 0.49813268
• 摩尔折射率: 102.2003 cm^3
• 极化性: 38.892643 Å^3
• 极化表面积: 47.02 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: 0.54
• LOG S: -2.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5