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

• ChemBase编号: 326798
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c(nc(cc1N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H33N5O/c1-2-18-11-20(23-21(22-18)24-7-9-27-10-8-24)26-14-17-5-6-19(15-26)25(13-17)12-16-3-4-16/h11,16-17,19H,2-10,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: YSFHPIKKKQSWES-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-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): -1.34291
• LogD (pH = 7.4): 1.21392
• Log P: 3.3502553
• 摩尔折射率: 109.9454 cm^3
• 极化性: 41.345123 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.92
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5