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

• ChemBase编号: 564717
• 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)Cc1cscc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C23H28N2O3S/c1-28-19-4-2-3-17(13-19)5-9-24-22(27)20-15-23(20)7-10-25(11-8-23)21(26)14-18-6-12-29-16-18/h2-4,6,12-13,16,20H,5,7-11,14-15H2,1H3,(H,24,27)
• InChIKey: ULQSCZXCCNZDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5004928
• LogD (pH = 7.4): 2.500493
• Log P: 2.500493
• 摩尔折射率: 114.2401 cm^3
• 极化性: 44.15261 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: -4.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6