(1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 406096
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)COC
• InChI: InChI=1S/C17H24N2O4/c1-3-8-19-13-5-4-12(16(19)20)9-18(10-13)17(21)15-7-6-14(23-15)11-22-2/h6-7,12-13H,3-5,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: PGVQDOKRNYFLFR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(methoxymethyl)-2-furoyl]-6-propyl-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): 0.76426256
• LogD (pH = 7.4): 0.76426286
• Log P: 0.76426286
• 摩尔折射率: 85.5826 cm^3
• 极化性: 32.629543 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.32
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5