(1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 388044
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)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)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-21(2,26-18-10-8-14-5-4-6-15(14)11-18)20(25)23-12-16-7-9-17(13-23)22(3)19(16)24/h8,10-11,16-17H,4-7,9,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: FBZVOWOFGWUCQU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-6-methyl-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): 2.7008526
• LogD (pH = 7.4): 2.7008529
• Log P: 2.7008529
• 摩尔折射率: 99.8545 cm^3
• 极化性: 38.70689 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3