ethyl 3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]amino}propanoate

• ChemBase编号: 860158
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-27-18(25)8-11-22-21(26)24-14-17(15-6-4-3-5-7-15)20-19(24)16-9-12-23(20)13-10-16/h3-7,16-17,19-20H,2,8-14H2,1H3,(H,22,26)/t17-,19+,20+/m0/s1
• InChIKey: UVWNRCQRPJWFRX-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonylamino]propanoate
• 别名: ethyl 3-({[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 15.348385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3420182
• LogD (pH = 7.4): 0.42140692
• Log P: 1.4618708
• 摩尔折射率: 103.1827 cm^3
• 极化性: 40.404655 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6