(1R,5R)-6-(cyclopropylmethyl)-3-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 496309
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H23N5O/c24-17(16-12-21-7-1-6-19-18(21)20-16)23-10-14-4-5-15(11-23)22(9-14)8-13-2-3-13/h1,6-7,12-15H,2-5,8-11H2/t14-,15-/m1/s1
• InChIKey: AFZZJEFCFIBXOI-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4719667
• LogD (pH = 7.4): -0.8446947
• Log P: 0.6889207
• 摩尔折射率: 93.1029 cm^3
• 极化性: 34.85367 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.64
• LOG S: -2.12
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3