1-(4-{[(3S,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 639594
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H31N3O2S/c1-3-20-4-6-21(7-5-20)10-17-11-22(12-18(17)13-23)9-16-8-19(15(2)24)25-14-16/h8,14,17-18,23H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: YVFSWJGPGHHJMK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.795487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.501973
• LogD (pH = 7.4): -1.0209136
• Log P: 0.6433449
• 摩尔折射率: 104.5629 cm^3
• 极化性: 40.409775 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -0.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7