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

• ChemBase编号: 471333
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)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)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-5-6-19(11-18(17)2)12-22(27)25-14-20(21(15-25)16-26)13-24-8-4-7-23(3)9-10-24/h5-6,11,20-21,26H,4,7-10,12-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: BFTZNLXMYXVFMO-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)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): -2.399248
• LogD (pH = 7.4): -0.85896075
• Log P: 1.2395716
• 摩尔折射率: 111.8499 cm^3
• 极化性: 43.064503 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: 1.44
• LOG S: -3.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5