1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 385390
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)COc2cc(ccc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-3-5-19(8-15)27-13-21(26)25-10-17-6-7-18(25)11-24(9-17)12-20-16(2)22-14-23-20/h3-5,8,14,17-18H,6-7,9-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: KDKJYLWWFRMWTF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methylphenoxy)ethanone
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(3-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.0542345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6164522
• LogD (pH = 7.4): 1.1187984
• Log P: 1.5219688
• 摩尔折射率: 105.1705 cm^3
• 极化性: 40.634274 Å^3
• 极化表面积: 61.46 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: 1.8
• LOG S: -3.42
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5