2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 856474
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H26N2O3S/c1-14(23)17-9-16(12-26-17)10-18(24)22-8-6-20(13-22)5-2-7-21(19(20)25)11-15-3-4-15/h9,12,15H,2-8,10-11,13H2,1H3
• InChIKey: CWENELAIKCQHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-acetyl-3-thienyl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4544175
• LogD (pH = 7.4): 1.4544188
• Log P: 1.4544188
• 摩尔折射率: 100.8288 cm^3
• 极化性: 38.779675 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5