3-{2-amino-4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 504021
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CC[C@H]2N([C@@H](C1)CC2)C)N
• InChI: InChI=1S/C16H25N5O2/c1-10-13(5-6-14(22)23)15(19-16(17)18-10)21-8-7-11-3-4-12(9-21)20(11)2/h11-12H,3-9H2,1-2H3,(H,22,23)(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: MHKQICPUAPVOME-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.711651
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0870872
• LogD (pH = 7.4): -1.7223989
• Log P: -1.5343317
• 摩尔折射率: 90.4078 cm^3
• 极化性: 33.44286 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.31
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4