methyl 1-(benzyloxy)-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 375601
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1sccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccs1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O4S/c1-27-21(26)19-14-20(25)24(28-16-17-6-3-2-4-7-17)22(19)9-11-23(12-10-22)15-18-8-5-13-29-18/h2-8,13,19H,9-12,14-16H2,1H3
• InChIKey: HSYKQPOANFKMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-(2-thienylmethyl)-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): -0.15923107
• LogD (pH = 7.4): 1.6058129
• Log P: 2.6321182
• 摩尔折射率: 110.8156 cm^3
• 极化性: 43.423134 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7