(1S,5R)-6-methyl-3-(5-methyl-2-phenylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 691343
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-13-10-17(18(25-13)14-6-4-3-5-7-14)20(24)22-11-15-8-9-16(12-22)21(2)19(15)23/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NNFYFUFAKAYNDH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(5-methyl-2-phenylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(5-methyl-2-phenylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(5-methyl-2-phenyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9359412
• LogD (pH = 7.4): 1.9359413
• Log P: 1.9359413
• 摩尔折射率: 95.1513 cm^3
• 极化性: 37.229267 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2