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

• ChemBase编号: 760028
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cnccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)7-9-22-17-6-5-16(19(22)24)12-21(13-17)18(23)10-15-4-3-8-20-11-15/h3-4,7-8,11,16-17H,5-6,9-10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VBTCHKPBRFKDIP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(3-pyridinylacetyl)-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): 1.0716127
• LogD (pH = 7.4): 1.1515002
• Log P: 1.152647
• 摩尔折射率: 93.4872 cm^3
• 极化性: 35.926964 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.65
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4