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

• ChemBase编号: 700931
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O/c1-24-18-8-6-15(7-9-18)19-14-23(17-4-2-3-5-17)20-16-10-12-22(13-11-16)21(19)20/h6-9,16-17,19-21H,2-5,10-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: NRGVCHPSVVPXNK-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5366524
• LogD (pH = 7.4): -0.12394161
• Log P: 3.3241785
• 摩尔折射率: 97.9128 cm^3
• 极化性: 38.709064 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.55
• LOG S: -3.6
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3