(1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 474061
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H21F2N3O2/c1-11(2)5-6-23-14-4-3-12(17(23)24)9-22(10-14)18(25)16-15(20)7-13(19)8-21-16/h5,7-8,12,14H,3-4,6,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ROENQYNZDGXNMN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-difluoropyridin-2-yl)carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8437356
• LogD (pH = 7.4): 1.8437358
• Log P: 1.8437358
• 摩尔折射率: 89.4966 cm^3
• 极化性: 33.331215 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3