1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 769340
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-14(22)20-11-16-6-8-17(13-20)21(12-16)19(23)9-7-15-4-3-5-18(10-15)24-2/h3-5,10,16-17H,6-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WLYVGDNDGQJYNG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1824006
• LogD (pH = 7.4): 1.1824011
• Log P: 1.1824011
• 摩尔折射率: 92.1881 cm^3
• 极化性: 35.906696 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4