(1S,5R)-6-(cyclopropylmethyl)-3-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 849177
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)c3ccccc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H28N4/c1-2-4-20(5-3-1)22-23-10-19(11-24-22)13-25-12-18-8-9-21(16-25)26(15-18)14-17-6-7-17/h1-5,10-11,17-18,21H,6-9,12-16H2/t18-,21+/m0/s1
• InChIKey: RCCVGVQNNCTHSV-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2-phenyl-5-pyrimidinyl)methyl]-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): -0.20310274
• LogD (pH = 7.4): 1.9410322
• Log P: 3.4784524
• 摩尔折射率: 116.4896 cm^3
• 极化性: 41.82984 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.36
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5