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

• ChemBase编号: 707805
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2nc(nc(c2)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)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-10-21(24-16(2)23-15)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: RXUKKCIMWLSKIP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,6-dimethyl-4-pyrimidinyl)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): -0.22189972
• LogD (pH = 7.4): 1.5605314
• Log P: 2.3161168
• 摩尔折射率: 109.3853 cm^3
• 极化性: 41.817944 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: 1.87
• LOG S: -3.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4