2-methyl-2-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid

• ChemBase编号: 547111
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(N2[C@H]3C[C@H](N(C3)C)C2)ncc(c1N1CCOCC1)C(C(=O)O)(C)C
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H27N5O3/c1-18(2,16(24)25)14-9-19-17(20-15(14)22-4-6-26-7-5-22)23-11-12-8-13(23)10-21(12)3/h9,12-13H,4-8,10-11H2,1-3H3,(H,24,25)/t12-,13-/m0/s1
• InChIKey: PVUJIXXVCJWWLI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 2-methyl-2-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid
• 别名: 2-methyl-2-{2-[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-morpholin-4-ylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4951181
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.9751898
• LogD (pH = 7.4): -0.9157239
• Log P: -0.82812005
• 摩尔折射率: 99.5835 cm^3
• 极化性: 37.187653 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 0.74
• LOG S: -4.54
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4