methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 723518
• 分子式: C22H28N4O5S
• 平均质量: 460.54652
• 单一同位素质量: 460.17804102
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C22H28N4O5S/c1-4-31-26-18(27)12-15(20(29)30-3)22(26)7-9-25(10-8-22)19(28)13-32-21-23-16-6-5-14(2)11-17(16)24-21/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZYAHWEPVLXSYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.663235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2780199
• LogD (pH = 7.4): 1.3284836
• Log P: 1.3293805
• 摩尔折射率: 119.5507 cm^3
• 极化性: 47.709126 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.9
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 7