2-(5-acetylthiophene-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 519637
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2sc(cc2)C(=O)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(s1)C(=O)C)CC1CC1
• InChI: InChI=1S/C19H24N2O3S/c1-13(22)15-5-6-16(25-15)17(23)21-10-8-19(12-21)7-2-9-20(18(19)24)11-14-3-4-14/h5-6,14H,2-4,7-12H2,1H3
• InChIKey: CUTLJVFNCLLSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophene-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-acetylthiophene-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-acetyl-2-thienyl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.686653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6066916
• LogD (pH = 7.4): 1.6066928
• Log P: 1.6066929
• 摩尔折射率: 96.5615 cm^3
• 极化性: 36.75578 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4