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

• ChemBase编号: 316215
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(nc(nc3C)N)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H27N5O2/c1-11-16(12(2)22-19(20)21-11)7-17(25)23-9-14-5-6-15(10-23)24(18(14)26)8-13-3-4-13/h13-15H,3-10H2,1-2H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: OPZYNFGCRQJOKT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19241716
• LogD (pH = 7.4): -0.023907077
• Log P: -0.021259308
• 摩尔折射率: 98.9616 cm^3
• 极化性: 37.407124 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.26
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4