butyl (2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

• ChemBase编号: 673000
• 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)c1cc(O)ccc1)N1CCC2CC1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H28N2O3/c1-2-3-11-25-20(24)22-13-17(15-5-4-6-16(23)12-15)19-18(22)14-7-9-21(19)10-8-14/h4-6,12,14,17-19,23H,2-3,7-11,13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: AFBOGDJDEXLOHG-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.459861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5962006
• LogD (pH = 7.4): 2.346977
• Log P: 2.826299
• 摩尔折射率: 96.7857 cm^3
• 极化性: 37.953773 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.2
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5