2-acetyl-8-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 319424
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1sc(cc1)CC(C)C)CC2)C(=O)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)10-16-4-5-17(26-16)12-21-8-6-20(7-9-21)11-18(19(24)25)22(13-20)15(3)23/h4-5,14,18H,6-13H2,1-3H3,(H,24,25)
• InChIKey: ZVDLYXOFGFRWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-isobutyl-2-thienyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2261033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2113469
• LogD (pH = 7.4): 0.22361328
• Log P: 0.22697246
• 摩尔折射率: 103.2572 cm^3
• 极化性: 40.172245 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5