(1S,5R)-3-(2-methylfuran-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 578661
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(occ3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H21N3O3/c1-13-17(7-9-25-13)19(24)21-10-14-5-6-16(12-21)22(18(14)23)11-15-4-2-3-8-20-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KGYUEDFJYRHERB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methylfuran-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methylfuran-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methyl-3-furoyl)-6-(2-pyridinylmethyl)-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): 0.93931466
• LogD (pH = 7.4): 0.95676005
• Log P: 0.95698744
• 摩尔折射率: 92.0711 cm^3
• 极化性: 35.003212 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3