methyl 1-(benzyloxy)-2-oxo-8-(thiolan-3-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 629380
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)C1CCSC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C1CSCC1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O4S/c1-26-20(25)18-13-19(24)23(27-14-16-5-3-2-4-6-16)21(18)8-10-22(11-9-21)17-7-12-28-15-17/h2-6,17-18H,7-15H2,1H3
• InChIKey: HXKVNVQRJJHZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-(thiolan-3-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-2-oxo-8-(thiolan-3-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-(tetrahydro-3-thienyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3879597
• LogD (pH = 7.4): 0.3198183
• Log P: 1.6315567
• 摩尔折射率: 109.0548 cm^3
• 极化性: 43.029316 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6