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

• ChemBase编号: 379419
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-17-11-15(7-9-21-17)19(24)22-12-16-5-6-18(13-22)23(20(16)25)10-8-14(2)3/h7-9,11,16,18H,4-6,10,12-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: FNBFHBXKMXIABM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethylpyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethylisonicotinoyl)-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): 1.9943583
• LogD (pH = 7.4): 2.0042598
• Log P: 2.0043876
• 摩尔折射率: 98.6542 cm^3
• 极化性: 37.477787 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: 1.82
• LOG S: -3.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4