(1S,6R)-3-methyl-9-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 350309
• 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@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-12-16-8-7-15(9-17(23)25)24(16)18(26)13-10-20-19(21-11-13)22-14-5-3-2-4-6-14/h2-6,10-11,15-16H,7-9,12H2,1H3,(H,20,21,22)/t15-,16+/m1/s1
• InChIKey: IFQIUULSOPQYKP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-anilino-5-pyrimidinyl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.80613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1756467
• LogD (pH = 7.4): 1.1756501
• Log P: 1.1756519
• 摩尔折射率: 97.3383 cm^3
• 极化性: 36.61053 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