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

• ChemBase编号: 400481
• 分子式: C15H24N8O2S
• 平均质量: 380.46846
• 单一同位素质量: 380.17429305
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1nc(sc1)N
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1csc(n1)N
• InChI: InChI=1S/C15H24N8O2S/c1-10-5-22(6-11(2)25-10)7-13-19-20-21-23(13)8-14(24)17-4-3-12-9-26-15(16)18-12/h9-11H,3-8H2,1-2H3,(H2,16,18)(H,17,24)/t10-,11+
• InChIKey: IXOMQCUTNJXAPY-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812326
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.68551886
• LogD (pH = 7.4): -0.5678951
• Log P: -0.5662841
• 摩尔折射率: 110.2918 cm^3
• 极化性: 36.98688 Å^3
• 极化表面积: 124.08 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.8
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 7