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

• ChemBase编号: 359744
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(c2c(nccn2)OC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1nccnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N4O/c1-21-16-15(17-6-7-18-16)20-10-13-4-5-14(11-20)19(9-13)8-12-2-3-12/h6-7,12-14H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: URTDPSRUEBGWCW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3052194
• LogD (pH = 7.4): 0.30652606
• Log P: 1.8749716
• 摩尔折射率: 83.0765 cm^3
• 极化性: 31.79741 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.07
• LOG S: -2.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4