(1S,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 691794
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(ccc3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-6-5-9-19(22-15)21(26)23-13-17-10-11-18(14-23)24(20(17)25)12-16-7-3-2-4-8-16/h2-9,17-18H,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: RUUVBPKXWWWNHG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(6-methyl-2-pyridinyl)carbonyl]-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): 2.052842
• LogD (pH = 7.4): 2.052928
• Log P: 2.0529292
• 摩尔折射率: 99.1497 cm^3
• 极化性: 38.108128 Å^3
• 极化表面积: 53.51 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: 1.43
• LOG S: -2.97
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3