(1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 699717
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C20H32N4/c1-3-5-18-10-21-15(2)22-20(18)24-13-17-8-9-19(14-24)23(12-17)11-16-6-4-7-16/h10,16-17,19H,3-9,11-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: LQSVXGFCJLOQER-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-5-propyl-4-pyrimidinyl)-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): 0.41806766
• LogD (pH = 7.4): 2.1629841
• Log P: 4.2924356
• 摩尔折射率: 100.7465 cm^3
• 极化性: 38.332783 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.05
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5