(1R,5S,6S)-N-tert-butyl-3-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 826043
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1n(c(cc1)C)c1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(n1c1cccnc1)C)NC(C)(C)C
• InChI: InChI=1S/C21H28N4O/c1-14-7-8-16(25(14)15-6-5-9-22-10-15)11-24-12-17-18(13-24)19(17)20(26)23-21(2,3)4/h5-10,17-19H,11-13H2,1-4H3,(H,23,26)/t17-,18+,19+
• InChIKey: KGYCLCRLRLSHBT-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-tert-butyl-3-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-tert-butyl-3-{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(tert-butyl)-3-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.582161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.374191
• LogD (pH = 7.4): 0.46453047
• Log P: 1.6989374
• 摩尔折射率: 114.0688 cm^3
• 极化性: 40.72038 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5