7-(cyclobutylmethyl)-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 831031
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)c1ccsc1
• InChI: InChI=1S/C18H24N2O2S/c21-16(15-5-10-23-12-15)20-9-7-18(13-20)6-2-8-19(17(18)22)11-14-3-1-4-14/h5,10,12,14H,1-4,6-9,11,13H2
• InChIKey: CIJPEHRPJWIWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-thienylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2287338
• LogD (pH = 7.4): 2.2287352
• Log P: 2.2287352
• 摩尔折射率: 91.1915 cm^3
• 极化性: 34.810234 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3