4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutanoic acid

• ChemBase编号: 526993
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-15-4-2-13(3-5-15)16-12-22(17(23)6-7-18(24)25)19-14-8-10-21(11-9-14)20(16)19/h2-5,14,16,19-20H,6-12H2,1H3,(H,24,25)/t16-,19+,20+/m0/s1
• InChIKey: IJCWIELLBTUPSX-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanoic acid
• 别名: 4-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 4.0638866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.709359
• LogD (pH = 7.4): -1.7406882
• Log P: -1.7018204
• 摩尔折射率: 96.6641 cm^3
• 极化性: 37.863663 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5