5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 443941
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O2/c1-23-22-24-11-16(12-25-22)21(28)27-13-18(14-3-5-17(29-2)6-4-14)20-19(27)15-7-9-26(20)10-8-15/h3-6,11-12,15,18-20H,7-10,13H2,1-2H3,(H,23,24,25)/t18-,19+,20+/m0/s1
• InChIKey: FOKGBZQPUDIIEG-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.813765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1652892
• LogD (pH = 7.4): 0.59606487
• Log P: 1.2785991
• 摩尔折射率: 113.2454 cm^3
• 极化性: 42.38577 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.82
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4