3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

• ChemBase编号: 519517
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C21H32N2O/c1-4-12-22-14-17-10-11-19(22)16-23(15-17)20(24)13-21(2,3)18-8-6-5-7-9-18/h5-9,17,19H,4,10-16H2,1-3H3/t17-,19-/m1/s1
• InChIKey: YWASVWZJVJDPAJ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• 别名: (1R*,5R*)-3-(3-methyl-3-phenylbutanoyl)-6-propyl-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): 0.33383724
• LogD (pH = 7.4): 1.88051
• Log P: 3.5795746
• 摩尔折射率: 99.75 cm^3
• 极化性: 39.25409 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5