methyl 8-{[4-(benzyloxy)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 839188
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H30N2O5/c1-30-24(29)22-16-23(28)27(31-2)25(22)12-14-26(15-13-25)17-19-8-10-21(11-9-19)32-18-20-6-4-3-5-7-20/h3-11,22H,12-18H2,1-2H3
• InChIKey: KGMHJWQJTMJTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[4-(benzyloxy)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[4-(benzyloxy)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[4-(benzyloxy)benzyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.009907319
• LogD (pH = 7.4): 1.7626802
• Log P: 2.5615656
• 摩尔折射率: 120.3889 cm^3
• 极化性: 47.271606 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.74
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8