(1S,5R)-6-[4-(propan-2-yl)benzoyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 522730
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)18-4-6-19(7-5-18)23(28)26-14-17-3-8-21(26)15-25(13-17)22(27)20-9-11-24-12-10-20/h4-7,9-12,16-17,21H,3,8,13-15H2,1-2H3/t17-,21+/m0/s1
• InChIKey: UJGIMKQKWUVFDX-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(propan-2-yl)benzoyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-isopropylbenzoyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(4-isopropylbenzoyl)-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): 2.7939994
• LogD (pH = 7.4): 2.7968135
• Log P: 2.7968495
• 摩尔折射率: 109.7769 cm^3
• 极化性: 41.567017 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: 1.32
• LOG S: -3.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3