2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 459615
• 分子式: C15H26N6O2S2
• 平均质量: 386.53594
• 单一同位素质量: 386.1558661
• SMILES: N1(C(=O)CSc2sc(nn2)N)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C15H26N6O2S2/c1-19-2-4-20(5-3-19)6-11-7-21(8-12(11)9-22)13(23)10-24-15-18-17-14(16)25-15/h11-12,22H,2-10H2,1H3,(H2,16,17)/t11-,12-/m1/s1
• InChIKey: NIDOOEPSUSOGMJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.405912
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.268727
• LogD (pH = 7.4): -2.5198948
• Log P: -1.3754926
• 摩尔折射率: 103.5638 cm^3
• 极化性: 38.899124 Å^3
• 极化表面积: 98.82 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: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.31
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6