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

• ChemBase编号: 718407
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2/c1-14-4-6-15(7-5-14)17-13-22(10-2-3-18(23)24)19-16-8-11-21(12-9-16)20(17)19/h4-7,16-17,19-20H,2-3,8-13H2,1H3,(H,23,24)/t17-,19+,20+/m0/s1
• InChIKey: QNIBWSRTDROONC-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1129017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5754152
• LogD (pH = 7.4): -0.09760976
• Log P: -0.09004258
• 摩尔折射率: 95.6166 cm^3
• 极化性: 37.331573 Å^3
• 极化表面积: 43.78 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: 2.66
• LOG S: -5.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5