8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 846891
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2sccc2)ncc(CN2CCC3(CC(NC3)C(=O)O)CC2)cn1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(24)14-8-18(12-21-14)3-5-22(6-4-18)11-13-9-19-16(20-10-13)15-2-1-7-25-15/h1-2,7,9-10,14,21H,3-6,8,11-12H2,(H,23,24)
• InChIKey: HSOHPNYLKPOPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5636122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.892651
• LogD (pH = 7.4): -2.115328
• Log P: -0.9981509
• 摩尔折射率: 107.0368 cm^3
• 极化性: 38.013958 Å^3
• 极化表面积: 78.35 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4