{5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol

• ChemBase编号: 735470
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C21H26N2O4/c1-26-18-6-3-15(4-7-18)10-22-11-16-2-5-17(13-22)23(12-16)21(25)20-9-8-19(14-24)27-20/h3-4,6-9,16-17,24H,2,5,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: WAWMDMHENMSELW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol
• 别名: (5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92545265
• LogD (pH = 7.4): 0.8285185
• Log P: 1.4681438
• 摩尔折射率: 102.9614 cm^3
• 极化性: 39.41125 Å^3
• 极化表面积: 66.15 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: 1.33
• LOG S: -3.04
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5