methyl 3-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-4-methoxybenzoate

• ChemBase编号: 488907
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C(=O)OC)ccc1OC)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cc(ccc1OC)C(=O)OC
• InChI: InChI=1S/C20H28N2O4/c1-4-22-14-20(12-18(22)23)7-9-21(10-8-20)13-16-11-15(19(24)26-3)5-6-17(16)25-2/h5-6,11H,4,7-10,12-14H2,1-3H3
• InChIKey: IEGJMCCSQQHSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-4-methoxybenzoate
• 别名: methyl 3-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-4-methoxybenzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7813799
• LogD (pH = 7.4): 0.9627355
• Log P: 1.557231
• 摩尔折射率: 100.3989 cm^3
• 极化性: 38.80445 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6