3-{2-amino-4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 820941
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C18H27N5O4/c1-11-14(5-6-15(24)25)16(21-18(19)20-11)22-9-12-3-4-13(10-22)23(17(12)26)7-8-27-2/h12-13H,3-10H2,1-2H3,(H,24,25)(H2,19,20,21)/t12-,13+/m0/s1
• InChIKey: APSWPWLVXVQDNG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9459875
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.627709
• LogD (pH = 7.4): -1.755179
• Log P: -1.6368121
• 摩尔折射率: 101.1991 cm^3
• 极化性: 37.5781 Å^3
• 极化表面积: 121.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.09
• 极化表面积: 121.88 Å^2
• 可自由旋转的化学键: 7