[(3R,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 771493
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O2/c1-17-3-5-20(6-4-17)22(7-8-22)21(27)25-14-18(19(15-25)16-26)13-24-11-9-23(2)10-12-24/h3-6,18-19,26H,7-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QMCUZSSUIVJHTJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5917678
• LogD (pH = 7.4): 0.15706298
• Log P: 1.3014652
• 摩尔折射率: 109.2166 cm^3
• 极化性: 42.410217 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: 0.46
• LOG S: -2.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5