methyl 4-methoxy-3-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoate

• ChemBase编号: 591762
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(C(=O)OC)ccc1OC)CCC2)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)CN1CCCC2(C1)OC(=O)N(C2)C)OC
• InChI: InChI=1S/C18H24N2O5/c1-19-11-18(25-17(19)22)7-4-8-20(12-18)10-14-9-13(16(21)24-3)5-6-15(14)23-2/h5-6,9H,4,7-8,10-12H2,1-3H3
• InChIKey: YNMCLXIQVPWGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoate
• IUPAC传统名: methyl 4-methoxy-3-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoate
• 别名: methyl 4-methoxy-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.046171594
• LogD (pH = 7.4): 1.5450038
• Log P: 1.8430866
• 摩尔折射率: 92.1349 cm^3
• 极化性: 35.848225 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.39
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5