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

• ChemBase编号: 825436
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H24N6O/c1-13-17(9-23-18(24-13)15-4-5-15)19(27)26-11-14-3-6-16(26)12-25(10-14)20-21-7-2-8-22-20/h2,7-9,14-16H,3-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZENHKBLQRNWASY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7619063
• LogD (pH = 7.4): 1.7641114
• Log P: 1.7641395
• 摩尔折射率: 103.1895 cm^3
• 极化性: 38.25636 Å^3
• 极化表面积: 75.11 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: 0.98
• LOG S: -2.69
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3