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

• ChemBase编号: 414067
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H28N4O2/c1-3-20-24-12-17(13-25-20)23(28)27-14-19(15-4-6-18(29-2)7-5-15)22-21(27)16-8-10-26(22)11-9-16/h4-7,12-13,16,19,21-22H,3,8-11,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: ZWXUDOUNLAACMD-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21721238
• LogD (pH = 7.4): 1.5493897
• Log P: 2.2049975
• 摩尔折射率: 112.3569 cm^3
• 极化性: 43.006096 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.68
• LOG S: -3.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4