2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 397279
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H31N3O2/c1-16-10-24-22(17(2)23(16)27)15-26-13-19-4-7-20(26)14-25(12-19)11-18-5-8-21(28-3)9-6-18/h5-6,8-10,19-20H,4,7,11-15H2,1-3H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: QHEDADDBFKHTEZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.108747646
• LogD (pH = 7.4): 1.6538122
• Log P: 2.9127696
• 摩尔折射率: 114.3675 cm^3
• 极化性: 43.9102 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.18
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5