(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 398273
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2[nH]ccc2)[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)c1[nH]ccc1
• InChI: InChI=1S/C20H25N3O2/c1-25-18-8-5-15(6-9-18)11-22-12-16-4-7-17(14-22)23(13-16)20(24)19-3-2-10-21-19/h2-3,5-6,8-10,16-17,21H,4,7,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: PPZVSICLEBQEHS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.752589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41839898
• LogD (pH = 7.4): 1.3552692
• Log P: 2.255131
• 摩尔折射率: 98.5134 cm^3
• 极化性: 37.782463 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4