(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 708561
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H24N2O3/c1-23-16-7-2-4-13(10-16)8-9-17(21)20-11-14-5-3-6-15(12-20)19-18(14)22/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: XJJSEWPMGIMOHE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.088411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5168631
• LogD (pH = 7.4): 1.5168633
• Log P: 1.5168633
• 摩尔折射率: 87.2944 cm^3
• 极化性: 34.067894 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.09
• LOG S: -2.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4