2-(3-chloro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 724788
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H28ClN3O3/c1-21-4-6-22(7-5-21)10-15-11-23(12-16(15)13-24)19(26)9-14-2-3-18(25)17(20)8-14/h2-3,8,15-16,24-25H,4-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: UXQJFVNVQASNGJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 2-chloro-4-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.831998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3906248
• LogD (pH = 7.4): -0.73590136
• Log P: -0.44274226
• 摩尔折射率: 103.6878 cm^3
• 极化性: 40.198666 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.33
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5