2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 440102
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H25N5O2S2/c1-11-19-20-16(25-11)24-9-7-17-14(22)10-13-15(23)18-6-8-21(13)12-4-2-3-5-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: XVRLZTGNSOEQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.645749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6717404
• LogD (pH = 7.4): -0.01641775
• Log P: 0.36436233
• 摩尔折射率: 100.7803 cm^3
• 极化性: 38.58474 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.13
• LOG S: -2.51
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7