(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 528895
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-26-20-6-3-16(4-7-20)12-23-13-17-2-5-19(15-23)24(14-17)21(25)18-8-10-22-11-9-18/h3-4,6-11,17,19H,2,5,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: JXUFYDSPCBZAGE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-isonicotinoyl-3-(4-methoxybenzyl)-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): -0.3824631
• LogD (pH = 7.4): 1.3772551
• Log P: 2.0375733
• 摩尔折射率: 101.7202 cm^3
• 极化性: 39.1724 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4