6-(5-acetylthiophene-2-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 328181
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1sc(cc1)C(=O)C)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H28N2O4S/c1-16(27)20-6-7-21(31-20)23(29)26-12-9-24(10-13-26)15-19(24)22(28)25-11-8-17-4-3-5-18(14-17)30-2/h3-7,14,19H,8-13,15H2,1-2H3,(H,25,28)
• InChIKey: AIZCAOLUVFJFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-acetylthiophene-2-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-acetylthiophene-2-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-acetyl-2-thienyl)carbonyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3428538
• LogD (pH = 7.4): 2.342854
• Log P: 2.342854
• 摩尔折射率: 120.1597 cm^3
• 极化性: 45.88919 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6