(1S,6R)-3-methyl-9-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 690245
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-21-12-16-8-7-15(11-17(21)24)23(16)18(25)13-22-10-9-20-19(22)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OFQHOVYNDLCSRE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[2-(2-phenylimidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3684711
• LogD (pH = 7.4): 0.91214335
• Log P: 0.93082714
• 摩尔折射率: 104.0233 cm^3
• 极化性: 36.780457 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3