2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 678994
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCc1cscc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C17H24N2O3S/c1-18-12-17(10-14(18)16(21)22)5-7-19(8-6-17)15(20)3-2-13-4-9-23-11-13/h4,9,11,14H,2-3,5-8,10,12H2,1H3,(H,21,22)
• InChIKey: NBUBQJNRDFHKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[3-(3-thienyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5543227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1723408
• LogD (pH = 7.4): -1.1731502
• Log P: -1.1723362
• 摩尔折射率: 89.4535 cm^3
• 极化性: 34.74462 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: 1.49
• LOG S: -5.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4