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

• ChemBase编号: 663983
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC2(CC1)CN(C(C2)C(=O)O)C)C
• InChI: InChI=1S/C17H27N5O3/c1-11(2)25-14-8-13(19-16(18)20-14)22-6-4-17(5-7-22)9-12(15(23)24)21(3)10-17/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24)(H2,18,19,20)
• InChIKey: QIPLPXMTCKNRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0853678
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0635126
• LogD (pH = 7.4): -0.9300586
• Log P: -0.86380434
• 摩尔折射率: 96.8204 cm^3
• 极化性: 36.06334 Å^3
• 极化表面积: 104.81 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: 1.76
• LOG S: -5.32
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4