(1S,5R)-3-(pyridine-2-carbonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 415853
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)24-12-14-8-9-15(24)13-23(11-14)18(25)16-7-5-6-10-22-16/h5-7,10,14-15,17H,8-9,11-13H2,1-4H3/t14-,15+/m0/s1
• InChIKey: YMJZMATWWOOBQA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.037421
• LogD (pH = 7.4): 2.0374446
• Log P: 2.0374448
• 摩尔折射率: 99.9902 cm^3
• 极化性: 38.916477 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2