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

• ChemBase编号: 692801
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1sccc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-4-9-25-16(13)11-21-12-19(10-15(21)18(23)24)5-7-20(8-6-19)17(22)14-2-3-14/h4,9,14-15H,2-3,5-8,10-12H2,1H3,(H,23,24)
• InChIKey: NVXAGTHPMUENNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 1.9966202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3010794
• LogD (pH = 7.4): -0.3013935
• Log P: -0.30101377
• 摩尔折射率: 96.9677 cm^3
• 极化性: 37.614048 Å^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.3