(1S,6R)-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 419059
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1nc(cc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nc(CN2C[C@@H]3CC[C@H](CC2=O)N3)nc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-13-9-17(14-5-3-2-4-6-14)22-18(20-13)12-23-11-16-8-7-15(21-16)10-19(23)24/h2-6,9,15-16,21H,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: RGMQQHAJKXLWQP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3480649
• LogD (pH = 7.4): -0.6604334
• Log P: 1.9991152
• 摩尔折射率: 92.1487 cm^3
• 极化性: 37.277523 Å^3
• 极化表面积: 58.12 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: 2.05
• LOG S: -3.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3