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

• ChemBase编号: 387150
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)N)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H25N5O/c1-11-7-15(20-17(18)19-11)21-9-13-5-6-14(10-21)22(16(13)23)8-12-3-2-4-12/h7,12-14H,2-6,8-10H2,1H3,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: AMQDZGGJGLQEMI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.019346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12217315
• LogD (pH = 7.4): 1.0240761
• Log P: 1.7162827
• 摩尔折射率: 90.79 cm^3
• 极化性: 33.71173 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.89
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3