(1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 404116
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)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)c1cnc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)7-8-23-17-6-5-16(19(23)24)11-22(12-17)20(25)18-10-21-15(4)9-14(18)3/h7,9-10,16-17H,5-6,8,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: PARBAQNEBVIDAB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4,6-dimethylpyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4,6-dimethyl-3-pyridinyl)carbonyl]-6-(3-methyl-2-buten-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): 1.5932728
• LogD (pH = 7.4): 1.8135068
• Log P: 1.8172733
• 摩尔折射率: 99.0685 cm^3
• 极化性: 37.401764 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: 1.84
• LOG S: -3.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3