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

• ChemBase编号: 556184
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C17H26N4O/c1-4-7-20-9-14-5-6-15(20)11-21(10-14)17(22)16-8-18-13(3)19-12(16)2/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JUEUZMOCLSHYQP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-6-propyl-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): -1.8365424
• LogD (pH = 7.4): -0.093259804
• Log P: 1.24224
• 摩尔折射率: 87.9541 cm^3
• 极化性: 33.389202 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: 0.94
• LOG S: -2.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3