4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzoic acid

• ChemBase编号: 407360
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H26N2O3/c26-19-3-1-2-18(12-19)20-14-25(13-15-4-6-17(7-5-15)23(27)28)21-16-8-10-24(11-9-16)22(20)21/h1-7,12,16,20-22,26H,8-11,13-14H2,(H,27,28)/t20-,21+,22+/m0/s1
• InChIKey: SCULBYOHPOOFBM-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5945973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2311529
• LogD (pH = 7.4): 0.46899626
• Log P: 0.4663584
• 摩尔折射率: 108.8861 cm^3
• 极化性: 42.04869 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.61
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4