(1S,5R)-6-benzyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 662642
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3C[C@@H](O[C@@H](C3)C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-16-10-24(11-17(2)28-16)21(26)15-23-13-19-8-9-20(14-23)25(22(19)27)12-18-6-4-3-5-7-18/h3-7,16-17,19-20H,8-15H2,1-2H3/t16-,17+,19-,20+/m0/s1
• InChIKey: YORPYPXEPDRWBO-KVPLUYHFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.043394852
• LogD (pH = 7.4): 1.2984738
• Log P: 1.4053547
• 摩尔折射率: 107.7577 cm^3
• 极化性: 42.242943 Å^3
• 极化表面积: 53.09 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: 2.66
• LOG S: -4.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4