(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590247
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cnc(nc2)CC)[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)c1cnc(nc1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-21-23-10-18(11-24-21)22(27)26-14-17-4-7-19(26)15-25(13-17)12-16-5-8-20(28-2)9-6-16/h5-6,8-11,17,19H,3-4,7,12-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: MXKPGTACANKYRW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethylpyrimidin-5-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1364065
• LogD (pH = 7.4): 1.6432651
• Log P: 2.3772457
• 摩尔折射率: 109.7927 cm^3
• 极化性: 41.8913 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5