methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 316229
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)C/C=C/c1ccccc1OC)C(=O)OC
• InChI: InChI=1S/C23H32N2O5/c1-4-16-30-25-21(26)17-19(22(27)29-3)23(25)11-14-24(15-12-23)13-7-9-18-8-5-6-10-20(18)28-2/h5-10,19H,4,11-17H2,1-3H3/b9-7+
• InChIKey: BXLZVMVOGSHGDD-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051012125
• LogD (pH = 7.4): 1.7814127
• Log P: 2.3263385
• 摩尔折射率: 115.3675 cm^3
• 极化性: 44.889076 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9