3-(4-methylphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 591692
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H27N3O2/c1-17-2-4-18(5-3-17)7-9-22(27)26-15-19-6-8-21(26)16-25(14-19)23(28)20-10-12-24-13-11-20/h2-5,10-13,19,21H,6-9,14-16H2,1H3/t19-,21+/m0/s1
• InChIKey: PBRFGAKWKDHDRD-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(4-methylphenyl)propanoyl]-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): 2.4871457
• LogD (pH = 7.4): 2.4899597
• Log P: 2.4899957
• 摩尔折射率: 109.2797 cm^3
• 极化性: 41.786358 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4