(1R,5S,6S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 421790
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-12-7-24(8-13(2)26-12)19(25)18-15-10-23(11-16(15)18)9-14-6-17(22-21-14)20(3,4)5/h6,12-13,15-16,18H,7-11H2,1-5H3,(H,21,22)/t12-,13+,15-,16+,18+
• InChIKey: HYGCLIFXGNBGSV-CSININELSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• Acid pKa: 13.915059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2727568
• LogD (pH = 7.4): 1.241077
• Log P: 1.470608
• 摩尔折射率: 102.1579 cm^3
• 极化性: 39.60531 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4