(1R,5S,6R)-N-(2-hydroxyethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 618351
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCO)CN(C2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: OCCNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c23-4-1-18-16(24)15-13-10-21(11-14(13)15)9-12-7-19-17(20-8-12)22-2-5-25-6-3-22/h7-8,13-15,23H,1-6,9-11H2,(H,18,24)/t13-,14+,15+
• InChIKey: XCWQCLJWVFSWQH-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-(2-hydroxyethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-(2-hydroxyethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2-hydroxyethyl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.890443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6106033
• LogD (pH = 7.4): -1.8648729
• Log P: -1.2637138
• 摩尔折射率: 94.0462 cm^3
• 极化性: 35.53179 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.33
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6