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

• ChemBase编号: 489724
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(ccnc2)C)[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)c1cnccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-9-10-23-11-21(16)22(26)25-14-18-3-6-19(25)15-24(13-18)12-17-4-7-20(27-2)8-5-17/h4-5,7-11,18-19H,3,6,12-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: HKKKVGQZIJWXJP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methylpyridin-3-yl)carbonyl]-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): 0.117089726
• LogD (pH = 7.4): 1.8999518
• Log P: 2.5509949
• 摩尔折射率: 106.7614 cm^3
• 极化性: 40.9376 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: 1.84
• LOG S: -3.44
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4