N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 319508
• 分子式: C15H21ClN6O2S
• 平均质量: 384.88424
• 单一同位素质量: 384.11352262
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN6O2S/c1-10-6-21(7-11(2)24-10)8-14-18-19-20-22(14)9-15(23)17-5-12-3-4-13(16)25-12/h3-4,10-11H,5-9H2,1-2H3,(H,17,23)/t10-,11+
• InChIKey: IJHVNNMOOJHNIV-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.93334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2238495
• LogD (pH = 7.4): 1.2832233
• Log P: 1.2840364
• 摩尔折射率: 107.5871 cm^3
• 极化性: 36.82126 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6