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

• ChemBase编号: 346937
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c1-22-20-23-8-16(9-24-20)19(27)26-12-15-4-7-18(26)13-25(11-15)10-14-2-5-17(21)6-3-14/h2-3,5-6,8-9,15,18H,4,7,10-13H2,1H3,(H,22,23,24)/t15-,18+/m0/s1
• InChIKey: AFUIKXAWGQUEGH-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44866362
• LogD (pH = 7.4): 1.2710112
• Log P: 1.7836728
• 摩尔折射率: 104.4344 cm^3
• 极化性: 38.424828 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4