2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 405918
• 分子式: C19H30N8O2S
• 平均质量: 434.5589
• 单一同位素质量: 434.22124324
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H30N8O2S/c1-14-8-25(9-15(2)29-14)11-18-21-22-23-27(18)12-19(28)26-6-4-24(5-7-26)10-17-13-30-16(3)20-17/h13-15H,4-12H2,1-3H3/t14-,15+
• InChIKey: DRZRICWLOLCTGE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[1-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.74197143
• LogD (pH = 7.4): -0.4691034
• Log P: -0.46476054
• 摩尔折射率: 126.8062 cm^3
• 极化性: 43.88335 Å^3
• 极化表面积: 92.51 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: 9
• 质子供体: 0
• Log P: 0.98
• LOG S: 0.16
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6