1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 693088
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(cn(c(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C23H31N3O2/c1-17(27)20-10-22(24(2)14-20)16-26-13-19-4-7-21(26)15-25(12-19)11-18-5-8-23(28-3)9-6-18/h5-6,8-10,14,19,21H,4,7,11-13,15-16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: LBTZPAMOYGSLCL-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22923684
• LogD (pH = 7.4): 1.5395875
• Log P: 2.679859
• 摩尔折射率: 113.4838 cm^3
• 极化性: 43.81996 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.61
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6