methyl 8-({4-[methyl(phenyl)amino]phenyl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 349301
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C(=O)OC
• InChI: InChI=1S/C27H33N3O4/c1-4-18-34-30-25(31)19-24(26(32)33-3)27(30)14-16-29(17-15-27)20-21-10-12-23(13-11-21)28(2)22-8-6-5-7-9-22/h4-13,24H,1,14-20H2,2-3H3
• InChIKey: LJWDVIDFLHEXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-({4-[methyl(phenyl)amino]phenyl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-({4-[methyl(phenyl)amino]phenyl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-{4-[methyl(phenyl)amino]benzyl}-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): 0.5877579
• LogD (pH = 7.4): 2.3514779
• Log P: 3.3896153
• 摩尔折射率: 131.8587 cm^3
• 极化性: 51.17258 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9