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

• ChemBase编号: 565017
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c([nH]cc1)C)N1[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)c1cc[nH]c1C
• InChI: InChI=1S/C21H27N3O2/c1-15-20(9-10-22-15)21(25)24-13-17-3-6-18(24)14-23(12-17)11-16-4-7-19(26-2)8-5-16/h4-5,7-10,17-18,22H,3,6,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KOPONXICJHZMSZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19153033
• LogD (pH = 7.4): 1.5796854
• Log P: 2.5346913
• 摩尔折射率: 103.7856 cm^3
• 极化性: 39.546482 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: 1.54
• LOG S: -3.09
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4