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

• ChemBase编号: 691577
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cn3)C)OC)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-11-24-21(17(2)22(16)28-3)15-25-13-19-9-10-20(14-25)26(23(19)27)12-18-7-5-4-6-8-18/h4-8,11,19-20H,9-10,12-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: IIZRPKVZPJSIBH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-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): 1.7467983
• LogD (pH = 7.4): 2.98586
• Log P: 3.1297565
• 摩尔折射率: 110.6245 cm^3
• 极化性: 42.92036 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5