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

• ChemBase编号: 663712
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cscc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cscc1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H24N2O3S/c21-16(14-1-2-14)19-6-4-18(5-7-19)9-15(17(22)23)20(12-18)10-13-3-8-24-11-13/h3,8,11,14-15H,1-2,4-7,9-10,12H2,(H,22,23)
• InChIKey: LHIOZFSAQCQNHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8890697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9459315
• LogD (pH = 7.4): -0.9476049
• Log P: -0.9459197
• 摩尔折射率: 92.1424 cm^3
• 极化性: 35.85899 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: 1.16
• LOG S: -4.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4