1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 667377
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H31N3O2S/c1-20-7-9-21(10-8-20)12-16-13-22(14-17(16)15-23)19(24)6-2-4-18-5-3-11-25-18/h3,5,11,16-17,23H,2,4,6-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: UZWQHCPNQCCEKA-IAGOWNOFSA-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(2-thienyl)butanoyl]pyrrolidin-3-yl}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): -1.9384453
• LogD (pH = 7.4): -0.18961449
• Log P: 0.9547878
• 摩尔折射率: 103.148 cm^3
• 极化性: 40.028454 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7