N-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrimidin-2-amine

• ChemBase编号: 632533
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-14-3-5-15(6-4-14)18-13-27(19-16-7-9-26(10-8-16)20(18)19)21(28)17-11-24-22(23-2)25-12-17/h3-6,11-12,16,18-20H,7-10,13H2,1-2H3,(H,23,24,25)/t18-,19+,20+/m0/s1
• InChIKey: VFWLVRWPVKKRFA-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.813765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6551486
• LogD (pH = 7.4): 1.1186545
• Log P: 1.9496918
• 摩尔折射率: 111.8234 cm^3
• 极化性: 41.627033 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3