3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 713860
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-4-5-19(12-18(17)2)6-7-22(27)25-14-20(21(15-25)16-26)13-24-10-8-23(3)9-11-24/h4-5,12,20-21,26H,6-11,13-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: ZFFSNSOHMXIPFR-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-[(4-methylpiperazin-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): -1.2690525
• LogD (pH = 7.4): 0.47977826
• Log P: 1.6241806
• 摩尔折射率: 111.5855 cm^3
• 极化性: 43.065712 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6