(1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 832957
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(cc3)O)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O3/c24-19-9-4-15(5-10-19)6-11-20(25)22-13-17-7-8-18(14-22)23(21(17)26)12-16-2-1-3-16/h4-5,9-10,16-18,24H,1-3,6-8,11-14H2/t17-,18+/m0/s1
• InChIKey: OWVACMOUQZZOQY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3751793
• LogD (pH = 7.4): 2.3718476
• Log P: 2.3752227
• 摩尔折射率: 99.6508 cm^3
• 极化性: 38.78926 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.39
• LOG S: -3.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5