methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 578326
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)C)OC)C(=O)OC
• InChI: InChI=1S/C22H30N2O5/c1-5-12-29-24-20(25)14-18(21(26)28-4)22(24)8-10-23(11-9-22)15-17-6-7-19(27-3)16(2)13-17/h5-7,13,18H,1,8-12,14-15H2,2-4H3
• InChIKey: ITGSUHCRPLNCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(4-methoxy-3-methylbenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6131496
• LogD (pH = 7.4): 1.1597835
• Log P: 2.0817637
• 摩尔折射率: 109.9802 cm^3
• 极化性: 42.899784 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: 2.38
• LOG S: -4.17
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8