(1S,5R)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 341593
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H24N2O5/c1-19-12-6-5-11(17(19)21)9-20(10-12)18(22)13-7-8-14(23-2)16(25-4)15(13)24-3/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+/m0/s1
• InChIKey: PJPWMMDRPRTTAP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.555894
• LogD (pH = 7.4): 0.5558942
• Log P: 0.5558942
• 摩尔折射率: 91.8641 cm^3
• 极化性: 35.267982 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4