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

• ChemBase编号: 673142
• 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)C)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)c1cnc(nc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-21(10-23-16(2)24-15)22(27)26-13-18-4-7-19(26)14-25(12-18)11-17-5-8-20(28-3)9-6-17/h5-6,8-10,18-19H,4,7,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: RFVIVVKRWGKORK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-dimethylpyrimidine-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethylpyrimidin-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): -0.6029877
• LogD (pH = 7.4): 1.1788707
• Log P: 1.9290037
• 摩尔折射率: 109.7573 cm^3
• 极化性: 41.81432 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4