8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 792432
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-2-7-21-12-18(10-14(21)17(24)25)5-8-20(9-6-18)15-4-3-13(11-19-15)16(22)23/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: PIJLPRMMTCVDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-carboxy-2-pyridinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.220082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9977927
• LogD (pH = 7.4): -3.8674414
• Log P: -2.897745
• 摩尔折射率: 93.9375 cm^3
• 极化性: 35.62488 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.16
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5