N-[2-(4-ethoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 567073
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(C(=O)NCCc2ccc(cc2)OCC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccc(cc1)OCC)CCN(CC2)C
• InChI: InChI=1S/C23H37N3O2/c1-4-14-26-18-23(11-15-25(3)16-12-23)17-21(26)22(27)24-13-10-19-6-8-20(9-7-19)28-5-2/h6-9,21H,4-5,10-18H2,1-3H3,(H,24,27)
• InChIKey: IUXNFBOJPNDKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-ethoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-ethoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.738015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.744555
• LogD (pH = 7.4): -1.1570256
• Log P: 2.7803187
• 摩尔折射率: 115.3245 cm^3
• 极化性: 45.122574 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8