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

• ChemBase编号: 334081
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(ccn3)OC)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ccnc(c1OC)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-10-11-23-19(21(20)28-2)15-24-13-17-8-9-18(14-24)25(22(17)26)12-16-6-4-3-5-7-16/h3-7,10-11,17-18H,8-9,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FZTTYUHBUWIJLJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3,4-dimethoxypyridin-2-yl)methyl]-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): 1.203334
• LogD (pH = 7.4): 1.9207052
• Log P: 1.9452424
• 摩尔折射率: 107.0053 cm^3
• 极化性: 41.906322 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6