(1S,5R)-6-methyl-3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 651547
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-16-8-7-13(17(23)25)11-24(12-16)18(26)14-9-20-19(21-10-14)22-15-5-3-2-4-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,20,21,22)/t13-,16+/m0/s1
• InChIKey: PHUJVMAIXUBCPP-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-anilino-5-pyrimidinyl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.810898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.224104
• LogD (pH = 7.4): 1.2241077
• Log P: 1.2241094
• 摩尔折射率: 97.571 cm^3
• 极化性: 36.61058 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.15
• LOG S: -2.94
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3