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

• ChemBase编号: 621225
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1sc(cc1)C1CCCC1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(s1)C1CCCC1)C
• InChI: InChI=1S/C20H28N2O3S/c1-21-18(23)12-16(19(24)25)20(21)8-10-22(11-9-20)13-15-6-7-17(26-15)14-4-2-3-5-14/h6-7,14,16H,2-5,8-13H2,1H3,(H,24,25)
• InChIKey: IJZMEJDANJTSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-cyclopentyl-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: 4.347989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3308351
• LogD (pH = 7.4): -0.32201934
• Log P: -0.3132019
• 摩尔折射率: 101.5354 cm^3
• 极化性: 39.45196 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4