1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 413373
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H35N3O2/c1-23(2)21-9-7-18(8-10-21)13-22(27)25-15-19(20(16-25)17-26)14-24-11-5-3-4-6-12-24/h7-10,19-20,26H,3-6,11-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: KKUYKOXWFUNDLF-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8227398
• LogD (pH = 7.4): -0.6594849
• Log P: 1.7086282
• 摩尔折射率: 112.0236 cm^3
• 极化性: 42.829227 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6