[(3R,4R)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 774479
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)sc(nc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-17-7-15(23-12)16(22)20-9-13(14(10-20)11-21)8-19-5-3-18(2)4-6-19/h7,13-14,21H,3-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: WMKRCIJASSTGOZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7570436
• LogD (pH = 7.4): -1.9983634
• Log P: -0.91309935
• 摩尔折射率: 92.2839 cm^3
• 极化性: 35.22354 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -2.39
• LOG S: -0.94
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4