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

• ChemBase编号: 579577
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(ccc1)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)C)C(=O)OC
• InChI: InChI=1S/C21H28N2O4/c1-4-12-27-23-19(24)14-18(20(25)26-3)21(23)8-10-22(11-9-21)15-17-7-5-6-16(2)13-17/h4-7,13,18H,1,8-12,14-15H2,2-3H3
• InChIKey: SUWVWDLPDHJCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(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-[(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-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67555773
• LogD (pH = 7.4): 1.0665354
• Log P: 2.239435
• 摩尔折射率: 103.517 cm^3
• 极化性: 40.370014 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: 2.46
• LOG S: -4.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7