2-acetyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 659635
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cscc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C16H22N2O3S/c1-12(19)18-11-16(8-14(18)15(20)21)3-5-17(6-4-16)9-13-2-7-22-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,20,21)
• InChIKey: XBICFVNXVIXDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(3-thienylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4786158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7296035
• LogD (pH = 7.4): -1.7395215
• Log P: -1.727646
• 摩尔折射率: 84.7432 cm^3
• 极化性: 32.910217 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: 0.7
• LOG S: -2.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3