2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol

• ChemBase编号: 545545
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C19H29N3O3/c1-14-3-4-17(18(24)9-14)19(25)22-11-15(16(12-22)13-23)10-21-7-5-20(2)6-8-21/h3-4,9,15-16,23-24H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: WPAFVQOWGDNDDA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]-5-methylphenol
• 别名: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.719281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8208303
• LogD (pH = 7.4): -0.11753901
• Log P: 0.26048097
• 摩尔折射率: 99.8728 cm^3
• 极化性: 38.006447 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.77
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4