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

• ChemBase编号: 485949
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)C)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)C)C)C(=O)OC
• InChI: InChI=1S/C22H30N2O4/c1-5-12-28-24-20(25)14-19(21(26)27-4)22(24)8-10-23(11-9-22)15-18-7-6-16(2)17(3)13-18/h5-7,13,19H,1,8-12,14-15H2,2-4H3
• InChIKey: DGTMMYJNRMEXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3,4-dimethylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3,4-dimethylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(3,4-dimethylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16833106
• LogD (pH = 7.4): 1.5721594
• Log P: 2.7528563
• 摩尔折射率: 108.5582 cm^3
• 极化性: 42.132774 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7