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

• ChemBase编号: 431556
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)OCC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,3)14-27-21(25)24-13-18(15-5-7-17(26-4)8-6-15)20-19(24)16-9-11-23(20)12-10-16/h5-8,16,18-20H,9-14H2,1-4H3/t18-,19+,20+/m0/s1
• InChIKey: GWTMBRCJPLNDCL-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8571922
• LogD (pH = 7.4): 2.6301804
• Log P: 3.437966
• 摩尔折射率: 105.5367 cm^3
• 极化性: 41.70743 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5