8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 355932
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)NCCO)CC2)C
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C16H25N5O3/c1-20-10-16(9-12(20)15(23)24)2-5-21(6-3-16)14-8-13(17-4-7-22)18-11-19-14/h8,11-12,22H,2-7,9-10H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: OAJLPSMGVXIDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.3035097
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.8819473
• LogD (pH = 7.4): -2.6528955
• Log P: -2.5440109
• 摩尔折射率: 93.0295 cm^3
• 极化性: 34.170296 Å^3
• 极化表面积: 101.82 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: 3
• Log P: 0.67
• LOG S: -4.29
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5