(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 495861
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-2-20-23-9-17(10-24-20)21(27)26-13-16-5-8-19(26)14-25(12-16)11-15-3-6-18(22)7-4-15/h3-4,6-7,9-10,16,19H,2,5,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: IDSIZGFBGVGCIK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-(4-fluorobenzyl)-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): 0.51355994
• LogD (pH = 7.4): 2.2304535
• Log P: 2.7203007
• 摩尔折射率: 103.5459 cm^3
• 极化性: 39.03638 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4