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

• ChemBase编号: 793365
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)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)OC)C
• InChI: InChI=1S/C22H35N3O3/c1-17-4-5-18(12-21(17)28-3)6-7-22(27)25-14-19(20(15-25)16-26)13-24-10-8-23(2)9-11-24/h4-5,12,19-20,26H,6-11,13-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: YGLQOWLFOOTNRR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3-methoxy-4-methylphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9401451
• LogD (pH = 7.4): -0.1913144
• Log P: 0.95308787
• 摩尔折射率: 113.0075 cm^3
• 极化性: 43.81489 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.56
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7