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

• ChemBase编号: 602153
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C16H26N6O3/c1-21-10-16(9-11(21)14(24)25)2-5-22(6-3-16)13-8-12(18-4-7-23)19-15(17)20-13/h8,11,23H,2-7,9-10H2,1H3,(H,24,25)(H3,17,18,19,20)
• InChIKey: DRAJBLDTLSAIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{2-amino-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: 0.16977222
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -4.0610056
• LogD (pH = 7.4): -2.8143914
• Log P: -2.6941833
• 摩尔折射率: 97.6759 cm^3
• 极化性: 35.32968 Å^3
• 极化表面积: 127.84 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: 4
• Log P: 0.79
• LOG S: -4.5
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 5