1-{4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 503757
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-13(23)17-7-14(12-25-17)18(24)21-9-15(16(10-21)11-22)8-20-5-3-19(2)4-6-20/h7,12,15-16,22H,3-6,8-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UPPRPIWBGVWHFK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9811537
• LogD (pH = 7.4): -1.2066406
• Log P: -0.3568674
• 摩尔折射率: 100.1434 cm^3
• 极化性: 38.08331 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5