(2R,3R,6R)-5-[(2-ethylpyrimidin-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 604736
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-12-16(13-25-21)14-27-15-20(17-4-6-19(28-2)7-5-17)23-22(27)18-8-10-26(23)11-9-18/h4-7,12-13,18,20,22-23H,3,8-11,14-15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: KGHTUDWBXTZFCS-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(2-ethylpyrimidin-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(2-ethylpyrimidin-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethylpyrimidin-5-yl)methyl]-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): -0.7451099
• LogD (pH = 7.4): 0.87204033
• Log P: 2.888132
• 摩尔折射率: 112.0278 cm^3
• 极化性: 43.465477 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5