[(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 740408
• 分子式: C16H24ClN3O2S
• 平均质量: 357.89866
• 单一同位素质量: 357.1277757
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(ccs1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1sccc1Cl
• InChI: InChI=1S/C16H24ClN3O2S/c1-18-3-5-19(6-4-18)8-12-9-20(10-13(12)11-21)16(22)15-14(17)2-7-23-15/h2,7,12-13,21H,3-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: BERJEIGRIMOKSY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3-chloro-2-thienyl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.153045
• LogD (pH = 7.4): -0.39426327
• Log P: 0.6895297
• 摩尔折射率: 94.5454 cm^3
• 极化性: 36.25152 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4