(1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 724785
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc(ccn1)OC
• Canonical SMILES: COc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N4O/c1-21-15-6-7-17-16(18-15)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: PBPODWLJIWBRBA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.28

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81294554
• LogD (pH = 7.4): 0.6918236
• Log P: 2.4711347
• 摩尔折射率: 83.6871 cm^3
• 极化性: 31.796104 Å^3
• 极化表面积: 41.49 Å^2