(1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 489005
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCSc1[nH]nnc1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H27N5O2S/c1-5-17-13(22)11-6-7-16(4,15(11,2)3)14(23)18-8-9-24-12-10-19-21-20-12/h10-11H,5-9H2,1-4H3,(H,17,22)(H,18,23)(H,19,20,21)/t11-,16+/m1/s1
• InChIKey: ZFXUHVQHGLBTRT-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-1,2,2-trimethyl-N1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-1,2,2-trimethyl-N~1~-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]cyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1808945
• LogD (pH = 7.4): 0.96498466
• Log P: 1.1845394
• 摩尔折射率: 95.5447 cm^3
• 极化性: 36.825394 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.23
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7