(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 682290
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-28-22-14-20(11-12-24-22)23(27)26-16-19-9-10-21(26)17-25(15-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,11-12,14,19,21H,5,8-10,13,15-17H2,1H3/t19-,21+/m0/s1
• InChIKey: FYAVRIJYVXWDRH-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyisonicotinoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27388725
• LogD (pH = 7.4): 1.9469899
• Log P: 3.3652608
• 摩尔折射率: 111.3897 cm^3
• 极化性: 42.78911 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6