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

• ChemBase编号: 847750
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1sccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cccs1)C(=O)OC
• InChI: InChI=1S/C16H22N2O4S/c1-21-15(20)13-10-14(19)18(22-2)16(13)5-7-17(8-6-16)11-12-4-3-9-23-12/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: XHRCNROHYLSJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-(2-thienylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8837044
• LogD (pH = 7.4): -0.11866055
• Log P: 0.90764505
• 摩尔折射率: 86.203 cm^3
• 极化性: 33.886368 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5