5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase编号: 624568
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H27N5O/c23-22-24-10-19(20(25-22)17-4-2-1-3-5-17)21(28)27-13-16-8-9-18(14-27)26(12-16)11-15-6-7-15/h1-5,10,15-16,18H,6-9,11-14H2,(H2,23,24,25)/t16-,18-/m1/s1
• InChIKey: NHHVWKSVKDAAAS-SJLPKXTDSA-N

名称和登记号

名称

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

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): -0.8161612
• LogD (pH = 7.4): 0.7334669
• Log P: 2.4284465
• 摩尔折射率: 110.8182 cm^3
• 极化性: 43.07291 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: 1.75
• LOG S: -3.45
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4