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

• ChemBase编号: 459630
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O/c1-2-23-21-24-9-17(10-25-21)20(28)27-13-16-5-8-19(27)14-26(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,(H,23,24,25)/t16-,19+/m0/s1
• InChIKey: RKYWOOWZAZGYTC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.317978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.091474794
• LogD (pH = 7.4): 1.6280966
• Log P: 2.1404808
• 摩尔折射率: 109.183 cm^3
• 极化性: 40.26086 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.21
• LOG S: -3.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5