(1R,5R)-6-(cyclopropylmethyl)-3-(5-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 833188
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: N1(c2ncc(cn2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N4/c1-12-6-17-16(18-7-12)20-10-14-4-5-15(11-20)19(9-14)8-13-2-3-13/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: TYDSCCWULKZJBG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(5-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7771768
• LogD (pH = 7.4): 0.65224123
• Log P: 2.5477698
• 摩尔折射率: 81.9516 cm^3
• 极化性: 31.04047 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3