4-phenyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidin-2-amine

• ChemBase编号: 698770
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C21H27N5O/c1-2-10-25-12-15-8-9-17(25)14-26(13-15)20(27)18-11-23-21(22)24-19(18)16-6-4-3-5-7-16/h3-7,11,15,17H,2,8-10,12-14H2,1H3,(H2,22,23,24)/t15-,17-/m1/s1
• InChIKey: HQHJHZCQYANYQR-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.805727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64404076
• LogD (pH = 7.4): 0.97642994
• Log P: 2.5271997
• 摩尔折射率: 108.1488 cm^3
• 极化性: 41.96235 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: 1.92
• LOG S: -3.5
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4