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

• ChemBase编号: 452884
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-14-10-18(13-26-17-6-4-3-5-7-17)27-19(14)21(25)23-11-15-8-9-16(12-23)22(2)20(15)24/h3-7,10,15-16H,8-9,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GQWLXFMTBFOYQS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[3-methyl-5-(phenoxymethyl)-2-furoyl]-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): 2.0893788
• LogD (pH = 7.4): 2.089379
• Log P: 2.089379
• 摩尔折射率: 100.8599 cm^3
• 极化性: 38.413517 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4