(1S,5R)-6-(cyclopropylmethyl)-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 359811
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)CCC)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N4O/c1-3-4-16-9-18(21-13(2)20-16)22-11-15-7-8-17(12-22)23(19(15)24)10-14-5-6-14/h9,14-15,17H,3-8,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WFVIBPRXKSQPQO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.893891
• LogD (pH = 7.4): 3.0819087
• Log P: 3.177285
• 摩尔折射率: 95.3949 cm^3
• 极化性: 36.165833 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5