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

• ChemBase编号: 662261
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCc2ccc(cc2)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(cc1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-3-5-18(6-4-17)7-8-21(26)24-14-19(20(15-24)16-25)13-23-11-9-22(2)10-12-23/h3-6,19-20,25H,7-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: RPLSPSNKTPZNHL-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-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-1-[3-(4-methylphenyl)propanoyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}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): -1.7824739
• LogD (pH = 7.4): -0.033643134
• Log P: 1.1107591
• 摩尔折射率: 106.5443 cm^3
• 极化性: 41.300575 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: 0.7
• LOG S: -2.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6