1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 534231
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)Cc2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O/c1-16-5-7-17(8-6-16)11-21(24)23-14-19-9-10-20(15-23)22(13-19)12-18-3-2-4-18/h5-8,18-20H,2-4,9-15H2,1H3/t19-,20-/m1/s1
• InChIKey: YQCCIHCREOYCOB-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.030247573
• LogD (pH = 7.4): 1.339511
• Log P: 3.4071767
• 摩尔折射率: 98.4369 cm^3
• 极化性: 38.43823 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4