(1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 351205
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-20(12-23-21(24-16)18-6-4-3-5-7-18)22(27)26-14-17-8-9-19(15-26)25(13-17)10-11-28-2/h3-7,12,17,19H,8-11,13-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: GYRVEWXXZQVGKC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-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): -0.39838928
• LogD (pH = 7.4): 1.3822455
• Log P: 2.1235206
• 摩尔折射率: 120.5117 cm^3
• 极化性: 42.59174 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: 1.44
• LOG S: -3.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5