ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 518825
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cnc(nc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)C
• InChI: InChI=1S/C17H26N4O3/c1-3-24-16(23)11-20(2)17-18-8-12(9-19-17)10-21-13-4-5-14(21)7-15(22)6-13/h8-9,13-15,22H,3-7,10-11H2,1-2H3/t13-,14+,15+
• InChIKey: MMUHDOHVQUZHDA-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [(5-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9035828
• LogD (pH = 7.4): -0.13548887
• Log P: 0.6020386
• 摩尔折射率: 91.8476 cm^3
• 极化性: 35.090862 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.16
• LOG S: -0.77
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7