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

• ChemBase编号: 455009
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2n(ccn2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-12-9-22-20(23)21(26)25-13-17(14-3-5-16(27-2)6-4-14)19-18(25)15-7-10-24(19)11-8-15/h3-6,9,12,15,17-19H,7-8,10-11,13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: XLZHMEWVICDSOK-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.8234856
• Log P: 1.5332963
• 摩尔折射率: 103.77 cm^3
• 极化性: 39.77388 Å^3
• 极化表面积: 50.6 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): -0.9425037

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0