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

• ChemBase编号: 650054
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-15-20(10-22-16(2)23-15)21(26)25-13-18-8-9-19(25)14-24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: FEXTZNTUMNGQIS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(2,4-dimethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(2,4-dimethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-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): -0.7444422
• LogD (pH = 7.4): 1.0398577
• Log P: 2.125088
• 摩尔折射率: 103.2941 cm^3
• 极化性: 39.297802 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3