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

• ChemBase编号: 446790
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-3-12-25-20(23)22-13-17(14-4-6-16(24-2)7-5-14)19-18(22)15-8-10-21(19)11-9-15/h4-7,15,17-19H,3,8-13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: AYTNHEUBHOICPP-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: propyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC传统名: propyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: propyl (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): 0.11421856
• LogD (pH = 7.4): 1.8872067
• Log P: 2.6949925
• 摩尔折射率: 96.667 cm^3
• 极化性: 38.02519 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: 3.32
• LOG S: -3.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5