(1S,5R)-3-[2-(4-methoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369429
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(cc3)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3/c1-3-10-21-16-7-6-15(19(21)23)12-20(13-16)18(22)11-14-4-8-17(24-2)9-5-14/h4-5,8-9,15-16H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: OVMOSPBTJPEANM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-methoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-methoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7307321
• LogD (pH = 7.4): 1.7307324
• Log P: 1.7307324
• 摩尔折射率: 92.2617 cm^3
• 极化性: 35.905487 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5