2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 599803
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)c2scc3c2CCCC3)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1scc3c1CCCC3)CCNCC2
• InChI: InChI=1S/C18H24N2O3S/c21-16(15-13-4-2-1-3-12(13)10-24-15)20-11-18(5-7-19-8-6-18)9-14(20)17(22)23/h10,14,19H,1-9,11H2,(H,22,23)
• InChIKey: PBNCWMZEYDQDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0976954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1501688
• LogD (pH = 7.4): -0.1373139
• Log P: -0.13702168
• 摩尔折射率: 92.7727 cm^3
• 极化性: 35.506954 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2