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

• ChemBase编号: 714268
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCO)CN(C2)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OCCNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-13-9-15(23-7-2-5-21-23)4-3-14(13)10-22-11-16-17(12-22)18(16)19(25)20-6-8-24/h2-5,7,9,16-18,24H,6,8,10-12H2,1H3,(H,20,25)/t16-,17+,18+
• InChIKey: UWFTVUQAPWNVNG-PIIMJCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6088886
• LogD (pH = 7.4): -1.1356602
• Log P: 0.69070697
• 摩尔折射率: 97.3357 cm^3
• 极化性: 37.634983 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6