3-ethoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 491091
• 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)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H28N2O3/c1-2-25-11-8-18(24)22-13-17(15-4-3-5-16(23)12-15)20-19(22)14-6-9-21(20)10-7-14/h3-5,12,14,17,19-20,23H,2,6-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: VRPJLPNJENIWSU-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-ethoxypropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• 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
• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0561029
• LogD (pH = 7.4): 0.70989805
• Log P: 1.2898192
• 摩尔折射率: 97.1899 cm^3
• 极化性: 37.953777 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.88