N-[2-(3-methoxyphenyl)ethyl]-6-[2-(thiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 437224
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)Cc1sccc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H28N2O3S/c1-28-18-5-2-4-17(14-18)7-10-24-22(27)20-16-23(20)8-11-25(12-9-23)21(26)15-19-6-3-13-29-19/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,24,27)
• InChIKey: JKVDVFOQHHVQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-[2-(thiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-[2-(thiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-(2-thienylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5309925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6329322
• LogD (pH = 7.4): 2.6329324
• Log P: 2.6329324
• 摩尔折射率: 114.0242 cm^3
• 极化性: 44.154736 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6