methyl 1-methoxy-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: 476681
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C21H26N4O5S/c1-13-4-5-15-16(10-13)23-20(22-15)31-12-18(27)24-8-6-21(7-9-24)14(19(28)29-2)11-17(26)25(21)30-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: WUGXLQLQNBRLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-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-methoxy-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-methoxy-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): 0.9212119
• LogD (pH = 7.4): 0.9716757
• Log P: 0.97257257
• 摩尔折射率: 114.8021 cm^3
• 极化性: 45.874226 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.34
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 6