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

• ChemBase编号: 600747
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H24FN5O/c1-13-8-18(24-20(22)23-13)19(27)26-11-15-4-7-17(26)12-25(10-15)9-14-2-5-16(21)6-3-14/h2-3,5-6,8,15,17H,4,7,9-12H2,1H3,(H2,22,23,24)/t15-,17+/m0/s1
• InChIKey: FXONCAANCBASOP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.17671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25227287
• LogD (pH = 7.4): 1.4729023
• Log P: 1.9991893
• 摩尔折射率: 103.1605 cm^3
• 极化性: 38.353603 Å^3

Provided by Chembridge

• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46