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

• ChemBase编号: 589770
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2n(ccc2)C)[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)c1cccn1C
• InChI: InChI=1S/C21H27N3O2/c1-22-11-3-4-20(22)21(25)24-14-17-5-8-18(24)15-23(13-17)12-16-6-9-19(26-2)10-7-16/h3-4,6-7,9-11,17-18H,5,8,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FXKUYEQBWLAMIX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1899547
• LogD (pH = 7.4): 1.5838305
• Log P: 2.4788072
• 摩尔折射率: 103.4101 cm^3
• 极化性: 39.543156 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4