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

• ChemBase编号: 598291
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O/c1-15-3-5-16(6-4-15)19-14-27(21-17-8-11-26(12-9-17)22(19)21)23(28)18-7-10-25-20(13-18)24-2/h3-7,10,13,17,19,21-22H,8-9,11-12,14H2,1-2H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: MWFZKLORKRXQLB-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20608939
• LogD (pH = 7.4): 1.6296617
• Log P: 2.5712013
• 摩尔折射率: 113.3697 cm^3
• 极化性: 42.518795 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3