(1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 713518
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-14-19(10-22-20(23-14)16-3-4-16)21(26)25-12-15-2-5-18(25)13-24(11-15)17-6-8-27-9-7-17/h10,15-18H,2-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: CYGCSEYBTLWUDR-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -2.3246167
• LogD (pH = 7.4): -0.74017864
• Log P: 1.0286739
• 摩尔折射率: 104.5562 cm^3
• 极化性: 39.999126 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3