8-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 492472
• 分子式: C15H19ClN2O3S
• 平均质量: 342.84096
• 单一同位素质量: 342.08049116
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C15H19ClN2O3S/c1-17-13(19)8-11(14(20)21)15(17)4-6-18(7-5-15)9-10-2-3-12(16)22-10/h2-3,11H,4-9H2,1H3,(H,20,21)
• InChIKey: JVTPDLJRFKIUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-chloro-2-thienyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.081792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3132936
• LogD (pH = 7.4): -1.4199184
• Log P: -1.307936
• 摩尔折射率: 84.0484 cm^3
• 极化性: 33.062817 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3