1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 541068
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C(=O)c2ccccc2)[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)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-21-11-8-17(9-12-21)13-24-14-18-7-10-20(16-24)25(15-18)23(27)22(26)19-5-3-2-4-6-19/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: NXDZDMUPMXIGEU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 极化性: 42.17717 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3313931
• LogD (pH = 7.4): 2.8678148
• Log P: 3.1149046
• 摩尔折射率: 108.8186 cm^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.06