4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 739631
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-15(2)19-10-20(25-22(23)24-19)21(28)27-13-17-8-9-18(14-27)26(12-17)11-16-6-4-3-5-7-16/h3-7,10,15,17-18H,8-9,11-14H2,1-2H3,(H2,23,24,25)/t17-,18-/m1/s1
• InChIKey: ZEHFCGXXLARORL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.131096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40735707
• LogD (pH = 7.4): 2.1807723
• Log P: 3.1000094
• 摩尔折射率: 112.1455 cm^3
• 极化性: 42.357796 Å^3
• 极化表面积: 75.35 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: 2.66
• LOG S: -4.24
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4