2-(5-chlorothiophene-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 605297
• 分子式: C14H17ClN2O2S
• 平均质量: 312.81498
• 单一同位素质量: 312.06992647
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H17ClN2O2S/c1-16-7-2-5-14(13(16)19)6-8-17(9-14)12(18)10-3-4-11(15)20-10/h3-4H,2,5-9H2,1H3
• InChIKey: HWEUVTDZGKVBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.906069
• LogD (pH = 7.4): 1.9060693
• Log P: 1.9060693
• 摩尔折射率: 78.3973 cm^3
• 极化性: 30.183134 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2