methyl 3-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 606468
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C(=O)(c1cc(C(=O)OC)ccc1)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-26(31)23-11-5-10-22(19-23)25(30)28-20-24-12-13-27(33-24)14-17-29(18-15-27)16-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,19,24H,6,9,12-18,20H2,1H3,(H,28,30)
• InChIKey: WLYBJNFHASFPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 3-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)benzoate
• 别名: methyl 3-[({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.223219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46949172
• LogD (pH = 7.4): 1.674323
• Log P: 3.877906
• 摩尔折射率: 129.6224 cm^3
• 极化性: 49.956314 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8