methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 766461
• 分子式: C23H28N2O5S
• 平均质量: 444.54382
• 单一同位素质量: 444.17189301
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(Cc1cscc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cscc1)OCc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O5S/c1-28-19-5-3-4-17(12-19)15-30-25-21(26)13-20(22(27)29-2)23(25)7-9-24(10-8-23)14-18-6-11-31-16-18/h3-6,11-12,16,20H,7-10,13-15H2,1-2H3
• InChIKey: WMPIHWGRSBJQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-[(3-methoxybenzyl)oxy]-2-oxo-8-(3-thienylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857111
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26119697
• LogD (pH = 7.4): 1.5125133
• Log P: 2.3420074
• 摩尔折射率: 117.4947 cm^3
• 极化性: 45.95601 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: 2.54
• LOG S: -4.61
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8