1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 526665
• 分子式: C17H28N4O2S2
• 平均质量: 384.55982
• 单一同位素质量: 384.16536816
• SMILES: N1(C(=O)CSc2nc(cs2)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)CSc1scc(n1)C
• InChI: InChI=1S/C17H28N4O2S2/c1-13-11-24-17(18-13)25-12-16(23)21-8-14(15(9-21)10-22)7-20-5-3-19(2)4-6-20/h11,14-15,22H,3-10,12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DXQPNXVENRBMLU-HUUCEWRRSA-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]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: ((3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1089725
• LogD (pH = 7.4): -1.3601024
• Log P: -0.2156997
• 摩尔折射率: 103.8588 cm^3
• 极化性: 40.33021 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.47
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6