(2R,3R,6R)-5-(2-ethylpyrimidine-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 759321
• 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)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O/c1-3-20-24-12-18(13-25-20)23(28)27-14-19(16-6-4-15(2)5-7-16)22-21(27)17-8-10-26(22)11-9-17/h4-7,12-13,17,19,21-22H,3,8-11,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: GVSUWKVPMVPCSH-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethylpyrimidine-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethylpyrimidine-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethylpyrimidin-5-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31224844
• LogD (pH = 7.4): 2.0991306
• Log P: 2.9008887
• 摩尔折射率: 110.9349 cm^3
• 极化性: 42.253902 Å^3

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.85