(1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 435839
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(cc(cc3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-16-3-5-19(21(11-16)27-2)14-24-12-17-4-6-20(24)15-25(13-17)22(26)18-7-9-23-10-8-18/h3,5,7-11,17,20H,4,6,12-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: SMAUQJNKRWBMKC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-methoxy-4-methylphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-(2-methoxy-4-methylbenzyl)-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): 0.3103859
• LogD (pH = 7.4): 2.033675
• Log P: 2.5509949
• 摩尔折射率: 106.7614 cm^3
• 极化性: 40.93764 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: 1.74
• LOG S: -3.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4