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

• ChemBase编号: 404065
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C(=O)OC
• InChI: InChI=1S/C23H33N3O4/c1-5-30-26-21(27)17-20(22(28)29-4)23(26)12-15-25(16-13-23)14-6-7-18-8-10-19(11-9-18)24(2)3/h6-11,20H,5,12-17H2,1-4H3/b7-6+
• InChIKey: RFEGOXODTDVYJX-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52519727
• LogD (pH = 7.4): 1.2990661
• Log P: 2.0695312
• 摩尔折射率: 118.8089 cm^3
• 极化性: 45.34409 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8