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

• ChemBase编号: 513060
• 分子式: C19H33N7O2S
• 平均质量: 423.57602
• 单一同位素质量: 423.24164433
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H33N7O2S/c1-15-11-23(12-16(2)28-15)13-18-20-21-22-26(18)14-19(27)25-5-3-17(4-6-25)24-7-9-29-10-8-24/h15-17H,3-14H2,1-2H3/t15-,16+
• InChIKey: JIHDPCPAVDUFSC-IYBDPMFKSA-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-(thiomorpholin-4-yl)piperidin-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-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.533027
• LogD (pH = 7.4): -1.7447122
• Log P: -0.51171774
• 摩尔折射率: 127.8278 cm^3
• 极化性: 44.408424 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.26
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5