(1R,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 846227
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-16-6-5-9-20(22-16)21(25)24-14-18-10-11-19(15-24)23(13-18)12-17-7-3-2-4-8-17/h2-9,18-19H,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: VDGWBQBPSKYSBC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(6-methylpyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.006422197
• LogD (pH = 7.4): 1.7788861
• Log P: 2.712465
• 摩尔折射率: 99.4765 cm^3
• 极化性: 38.43563 Å^3
• 极化表面积: 36.44 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: 2.21
• LOG S: -3.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3