(1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583395
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H21N3O4/c1-25-17-5-4-16(26-17)19(24)22-11-13-2-3-15(22)12-21(10-13)18(23)14-6-8-20-9-7-14/h4-9,13,15H,2-3,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: NBEWSCHYBNYJAH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(5-methoxy-2-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5408569
• LogD (pH = 7.4): 0.5436707
• Log P: 0.5437067
• 摩尔折射率: 93.6935 cm^3
• 极化性: 35.586037 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3